2-(pyridin-3-yl)-5-(trifluoromethyl)azepane hydrochloride

• ChemBase ID: 169708
• Molecular Formular: C12H16ClF3N2
• Molecular Mass: 280.7170496
• Monoisotopic Mass: 280.09541086
• SMILES: c1(cccnc1)C1CCC(CCN1)C(F)(F)F.Cl
• Canonical SMILES: FC(C1CCNC(CC1)c1cccnc1)(F)F.Cl
• InChI: InChI=1S/C12H15F3N2.ClH/c13-12(14,15)10-3-4-11(17-7-5-10)9-2-1-6-16-8-9;/h1-2,6,8,10-11,17H,3-5,7H2;1H
• InChIKey: MAYPMZXBXXKRJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)-5-(trifluoromethyl)azepane hydrochloride
• IUPAC Traditional name: 2-(pyridin-3-yl)-5-(trifluoromethyl)azepane hydrochloride
• Synonyms: Hexahydro-2-(3-pyridinyl)-5-(trifluoromethyl)-1H-azepine Hydrochloride

Database IDs

• PubChem SID: 162263840
• PubChem CID: 71317114

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.955019
• LogD (pH = 7.4): 0.06300481
• Log P: 2.2329376
• Molar Refractivity: 58.9688 cm^3
• Polarizability: 22.342178 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H294095

A 2,5-disubstituted hexahydro azepine derivative.