1-(3-tert-Butyl-phenyl)-2,2,2-trifluoro-ethanone

ID: ALA89354

Chembl Id: CHEMBL89354

Cas Number: 155628-03-8

PubChem CID: 9859434

Max Phase: Preclinical

Molecular Formula: C12H13F3O

Molecular Weight: 230.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1cccc(C(=O)C(F)(F)F)c1

Standard InChI:  InChI=1S/C12H13F3O/c1-11(2,3)9-6-4-5-8(7-9)10(16)12(13,14)15/h4-7H,1-3H3

Standard InChI Key:  XAZQUPBUJONHAF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA89354

   3'-tert-Butyl-2,2,2-trifluoroacetophenone

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: 230.23

Molecular Weight (Monoisotopic): 230.0918

AlogP: 3.73

#Rotatable Bonds: 1

Polar Surface Area: 17.07

Molecular Species: ┄

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.21

CX LogD: 4.21

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.67

Np Likeness Score: -0.92

References

1. Nair H, Quinn D.  (1993)  m-Alkyl, ,,-trifluoroacetophenones: A new class of potent transition state analog inhibitors of acetylcholinesterase,  3  (12): [10.1016/S0960-894X(01)80727-7]

2. Camerino E, Wong DM, Tong F, Körber F, Gross AD, Islam R, Viayna E, Mutunga JM, Li J, Totrov MM, Bloomquist JR, Carlier PR..  (2015)  Difluoromethyl ketones: Potent inhibitors of wild type and carbamate-insensitive G119S mutant Anopheles gambiae acetylcholinesterase.,  25  (20): [PMID:26386602] [10.1016/j.bmcl.2015.09.019]

Source

Source(1):

• Scientific Literature