ID: ALA204682

Max Phase: Preclinical

Molecular Formula: C13H7Cl2F5N2

Molecular Weight: 357.11

Molecule Type: Small molecule

Representations

Canonical SMILES:  FC1Cc2cn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)nc2C1F

Standard InChI:  InChI=1S/C13H7Cl2F5N2/c14-7-2-6(13(18,19)20)3-8(15)12(7)22-4-5-1-9(16)10(17)11(5)21-22/h2-4,9-10H,1H2

Standard InChI Key:  PSRFKHITIJTTIS-UHFFFAOYSA-N

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

Properties

Molecular Weight: 357.11

Molecular Weight (Monoisotopic): 355.9906

AlogP: 5.10

#Rotatable Bonds: 1

Polar Surface Area: 17.82

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.50

CX LogP: 4.86

CX LogD: 4.86

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.65

Np Likeness Score: -0.89

References

1. Meegalla SK, Doller D, Liu R, Sha D, Lee Y, Soll RM, Wisnewski N, Silver GM, Dhanoa D..  (2006)  Synthesis and insecticidal activity of fluorinated 2-(2,6-dichloro-4-trifluoromethylphenyl)-2,4,5,6-tetrahydrocyclopentapyrazoles.,  16  (6): [PMID:16386419] [10.1016/j.bmcl.2005.12.012]

Source

Source(1):

• Scientific Literature