ID: ALA2103770

Max Phase: Phase

Molecular Formula: C11H14F3NO

Molecular Weight: 233.23

Molecule Type: Small molecule

Representations

Synonyms (2): WIN 11,464 | WIN-11464
Synonyms from Alternative Forms(2):

Canonical SMILES:  CNCC(OC)c1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C11H14F3NO/c1-15-7-10(16-2)8-4-3-5-9(6-8)11(12,13)14/h3-6,10,15H,7H2,1-2H3

Standard InChI Key:  CXLOIJUDIPVKOU-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: 233.23

Molecular Weight (Monoisotopic): 233.1027

AlogP: 2.61

#Rotatable Bonds: 4

Polar Surface Area: 21.26

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.28

CX LogP: 2.42

CX LogD: 0.55

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.86

Np Likeness Score: -0.40

References

1. Santana L, González-Díaz H, Quezada E, Uriarte E, Yáñez M, Viña D, Orallo F..  (2008)  Quantitative structure-activity relationship and complex network approach to monoamine oxidase A and B inhibitors.,  51  (21): [PMID:18834112] [10.1021/jm800656v]

2. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

Source

Source(2):

• Scientific Literature
• USP Dictionary of USAN and International Drug Names