1,1,1-Trifluoro-decan-2-one

ID: ALA152843

Chembl Id: CHEMBL152843

Cas Number: 26902-68-1

PubChem CID: 176444

Max Phase: Preclinical

Molecular Formula: C10H17F3O

Molecular Weight: 210.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCC(=O)C(F)(F)F

Standard InChI:  InChI=1S/C10H17F3O/c1-2-3-4-5-6-7-8-9(14)10(11,12)13/h2-8H2,1H3

Standard InChI Key:  OQHGRUHRHLFMBX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA152843

   2-Decanone, 1,1,1-trifluoro-

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 210.24

Molecular Weight (Monoisotopic): 210.1231

AlogP: 3.87

#Rotatable Bonds: 7

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.61

CX LogD: 4.61

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.58

Np Likeness Score: 0.00

References

1. Wheelock CE, Colvin ME, Uemura I, Olmstead MM, Sanborn JR, Nakagawa Y, Jones AD, Hammock BD..  (2002)  Use of ab initio calculations to predict the biological potency of carboxylesterase inhibitors.,  45  (25): [PMID:12459025] [10.1021/jm020072w]

2. Hamada H, Nakajima N, Shisa Y, Funahashi M, Nakamura K.  (1994)  Enantioselective reduction of ethyl 3-methyl-2-oxobutanoate by an enzymatic system from callus of catharanthus roseus,  4  (7): [10.1016/S0960-894X(01)80261-4]

3. Wheelock CE, Nakagawa Y, Akamatsu M, Hammock BD..  (2003)  Use of classical and 3-D QSAR to examine the hydration state of juvenile hormone esterase inhibitors.,  11  (23): [PMID:14604674] [10.1016/j.bmc.2003.08.023]

Source

Source(1):

• Scientific Literature