1-(3-(tert-butyl)phenyl)-2-fluoroethan-1-one

ID: ALA3623561

Chembl Id: CHEMBL3623561

PubChem CID: 122192585

Max Phase: Preclinical

Molecular Formula: C12H15FO

Molecular Weight: 194.25

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H15FO/c1-12(2,3)10-6-4-5-9(7-10)11(14)8-13/h4-7H,8H2,1-3H3

Standard InChI Key:  GQBFKBBDGKNSLK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3623561

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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: 194.25

Molecular Weight (Monoisotopic): 194.1107

AlogP: 3.14

#Rotatable Bonds: 2

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: 3.15

CX LogD: 3.15

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.66

Np Likeness Score: -0.96

References

1. 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