1,1,1-Trifluoro-3-hexylamino-propan-2-one

ID: ALA153080

Chembl Id: CHEMBL153080

PubChem CID: 44368412

Max Phase: Preclinical

Molecular Formula: C9H16F3NO

Molecular Weight: 211.23

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C9H16F3NO/c1-2-3-4-5-6-13-7-8(14)9(10,11)12/h13H,2-7H2,1H3

Standard InChI Key:  VLSZWXFKEIUTAT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA153080

   1,1,1-Trifluoro-3-(hexylamino)propan-2-one

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: 211.23

Molecular Weight (Monoisotopic): 211.1184

AlogP: 2.29

#Rotatable Bonds: 7

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.51

CX Basic pKa: 7.65

CX LogP: 2.96

CX LogD: 2.51

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.65

Np Likeness Score: -0.39

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]

Source

Source(1):

• Scientific Literature