5-ethyl-2-[4-(trifluoromethyl)phenyl]azepane hydrochloride

• ChemBase ID: 179103
• Molecular Formular: C15H21ClF3N
• Molecular Mass: 307.7821496
• Monoisotopic Mass: 307.13146202
• SMILES: c1(ccc(cc1)C(F)(F)F)C1CCC(CCN1)CC.Cl
• Canonical SMILES: CCC1CCNC(CC1)c1ccc(cc1)C(F)(F)F.Cl
• InChI: InChI=1S/C15H20F3N.ClH/c1-2-11-3-8-14(19-10-9-11)12-4-6-13(7-5-12)15(16,17)18;/h4-7,11,14,19H,2-3,8-10H2,1H3;1H
• InChIKey: JVXQNPOOPKTUTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-2-[4-(trifluoromethyl)phenyl]azepane hydrochloride
• IUPAC Traditional name: 5-ethyl-2-[4-(trifluoromethyl)phenyl]azepane hydrochloride
• Synonyms: 2-(4-Trifluoromethylphenyl)hexahydro-5-ethyl-1H-azepine Hydrochoride

Database IDs

• PubChem SID: 164235013
• PubChem CID: 71752766

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2814429
• LogD (pH = 7.4): 2.0476491
• Log P: 4.495733
• Molar Refractivity: 70.8425 cm^3
• Polarizability: 26.811142 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T791355

A 2-substituted hexahydro azepine derivative.