- 4(5)-(Trifluoromethyl)imidazole
Name:
4-trifluoromethyl imidazoleCas Number:
33468-69-8Mol. Formula:
C4H3F3N2M.W.:
136.08Type:
Small moleculeAlogP:
1.43Polar Surface Area:
28.68HBA:
1HBD:
1#RO5 Violations:
---#Rotatable Bonds:
---Passes Ro3:
YQED Weighted:
0.57DETAILS - 3-chloro-1H-pyrazolo[3,4-b]pyridine
Name:
3-chloro-1H-pyrazolo[3,4-b]pyridineCas Number:
117007-51-9Mol. Formula:
C6H4ClN3M.W.:
153.57Type:
Small moleculeAlogP:
1.61Polar Surface Area:
41.57HBA:
2HBD:
1#RO5 Violations:
---#Rotatable Bonds:
---Passes Ro3:
YQED Weighted:
0.62DETAILS - 1-Phenyl-2-propyn-1-ol
Name:
1-phenyl-2-propyn-1-olCas Number:
4187-87-5Mol. Formula:
C9H8OM.W.:
132.16Type:
Small moleculeAlogP:
1.35Polar Surface Area:
20.23HBA:
1HBD:
1#RO5 Violations:
---#Rotatable Bonds:
1Passes Ro3:
YQED Weighted:
0.57DETAILS Type:
Small moleculeAlogP:
2.55Polar Surface Area:
0.00HBA:
1HBD:
---#RO5 Violations:
---#Rotatable Bonds:
1Passes Ro3:
YQED Weighted:
0.54DETAILS- 2-Bromo-4,5-difluoroaniline
Name:
2-bromo-4,5-difluoroanilineCas Number:
64695-79-0Mol. Formula:
C6H4BrF2NM.W.:
208.00Type:
Small moleculeAlogP:
2.31Polar Surface Area:
26.02HBA:
1HBD:
1#RO5 Violations:
---#Rotatable Bonds:
---Passes Ro3:
YQED Weighted:
0.51DETAILS - 5-nitrothiophene-2-carbonitrile
Name:
5-nitrothiophene-2-carbonitrileCas Number:
16689-02-4Mol. Formula:
C5H2N2O2SM.W.:
154.15Type:
Small moleculeAlogP:
1.53Polar Surface Area:
66.93HBA:
4HBD:
---#RO5 Violations:
---#Rotatable Bonds:
1Passes Ro3:
NQED Weighted:
0.45DETAILS - Phenyl vinyl sulfide
Name:
phenyl vinyl sulfideCas Number:
1822-73-7Mol. Formula:
C8H8SM.W.:
136.22Type:
Small moleculeAlogP:
2.92Polar Surface Area:
0.00HBA:
1HBD:
---#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
YQED Weighted:
0.56DETAILS - 2-Chloro-4-fluoroaniline
Name:
2-chloro-4-fluoroanilineCas Number:
2106-02-7Mol. Formula:
C6H5ClFNM.W.:
145.56Type:
Small moleculeAlogP:
2.06Polar Surface Area:
26.02HBA:
1HBD:
1#RO5 Violations:
---#Rotatable Bonds:
---Passes Ro3:
YQED Weighted:
0.56DETAILS - 5-Chlorothiazol-2-amine
Name:
2-amino-5-chloro-thiazoleCas Number:
41663-73-4Mol. Formula:
C3H3ClN2SM.W.:
134.59Type:
Small moleculeAlogP:
1.38Polar Surface Area:
38.91HBA:
3HBD:
1#RO5 Violations:
---#Rotatable Bonds:
---Passes Ro3:
YQED Weighted:
0.58DETAILS Type:
Small moleculeAlogP:
-0.46Polar Surface Area:
59.61HBA:
3HBD:
1#RO5 Violations:
---#Rotatable Bonds:
---Passes Ro3:
YQED Weighted:
0.31DETAILS- ALA2323846
Name:
3-methyl-5-(trifluoromethyl)-2H-pyrazoleCas Number:
942060-04-0Mol. Formula:
C5H5F3N2M.W.:
150.10Type:
Small moleculeAlogP:
1.74Polar Surface Area:
28.68HBA:
1HBD:
1#RO5 Violations:
---#Rotatable Bonds:
---Passes Ro3:
YQED Weighted:
0.60DETAILS - 2-Hydroxy-4-(trifluoromethyl)pyridine
Name:
4-trifluoromethyl-pyridine-2-olCas Number:
50650-59-4Mol. Formula:
C6H4F3NOM.W.:
163.10Type:
Small moleculeAlogP:
1.81Polar Surface Area:
33.12HBA:
2HBD:
1#RO5 Violations:
---#Rotatable Bonds:
---Passes Ro3:
YQED Weighted:
0.63DETAILS - 5-Bromo-2-hydroxybenzonitrile
Name:
5-bromo-2-hydroxybenzonitrileCas Number:
40530-18-5Mol. Formula:
C7H4BrNOM.W.:
198.02Type:
Small moleculeAlogP:
2.03Polar Surface Area:
44.02HBA:
2HBD:
1#RO5 Violations:
---#Rotatable Bonds:
---Passes Ro3:
YQED Weighted:
0.69DETAILS - 3,4-Dichlorobenzyl Alcohol
Name:
3,4-dichlorobenzylalcoholCas Number:
1805-32-9Mol. Formula:
C7H6Cl2OM.W.:
177.03Type:
Small moleculeAlogP:
2.49Polar Surface Area:
20.23HBA:
1HBD:
1#RO5 Violations:
---#Rotatable Bonds:
1Passes Ro3:
YQED Weighted:
0.70DETAILS - 3-Bromobenzyl Alcohol
Name:
3-bromobenzylalcoholCas Number:
15852-73-0Mol. Formula:
C7H7BrOM.W.:
187.04Type:
Small moleculeAlogP:
1.94Polar Surface Area:
20.23HBA:
1HBD:
1#RO5 Violations:
---#Rotatable Bonds:
1Passes Ro3:
YQED Weighted:
0.71DETAILS - 2-Phenyl-1-propanol
Name:
2-phenyl-1-propanolCas Number:
1123-85-9Mol. Formula:
C9H12OM.W.:
136.19Type:
Small moleculeAlogP:
1.78Polar Surface Area:
20.23HBA:
1HBD:
1#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
YQED Weighted:
0.66DETAILS - 2,5-Dichlorobenzyl alcohol
Name:
2,5-dichlorobenzyl alcoholCas Number:
34145-05-6Mol. Formula:
C7H6Cl2OM.W.:
177.03Type:
Small moleculeAlogP:
2.49Polar Surface Area:
20.23HBA:
1HBD:
1#RO5 Violations:
---#Rotatable Bonds:
1Passes Ro3:
YQED Weighted:
0.70DETAILS - 4-Chloro-3-ethylphenol
Name:
4-chloro-3-ethyl-phenolCas Number:
14143-32-9Mol. Formula:
C8H9ClOM.W.:
156.61Type:
Small moleculeAlogP:
2.61Polar Surface Area:
20.23HBA:
1HBD:
1#RO5 Violations:
---#Rotatable Bonds:
1Passes Ro3:
YQED Weighted:
0.66DETAILS - 2-(1H-Pyrazol-1-yl)ethanol
Name:
2-(pyrazol-1-yl)ethanolCas Number:
6314-23-4Mol. Formula:
C5H8N2OM.W.:
112.13Type:
Small moleculeAlogP:
-0.12Polar Surface Area:
38.05HBA:
3HBD:
1#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
YQED Weighted:
0.58DETAILS - 4-Bromo-1H-imidazole
Name:
4-bromo-3H-imidazoleCas Number:
2302-25-2Mol. Formula:
C3H3BrN2M.W.:
146.97Type:
Small moleculeAlogP:
1.17Polar Surface Area:
28.68HBA:
1HBD:
1#RO5 Violations:
---#Rotatable Bonds:
---Passes Ro3:
YQED Weighted:
0.59DETAILS