3-{[3-(trifluoromethoxy)phenyl]methyl}azepane

• ChemBase ID: 169927
• Molecular Formular: C14H18F3NO
• Molecular Mass: 273.2940296
• Monoisotopic Mass: 273.13404886
• SMILES: C1CCCNCC1Cc1cccc(c1)OC(F)(F)F
• Canonical SMILES: FC(Oc1cccc(c1)CC1CCCCNC1)(F)F
• InChI: InChI=1S/C14H18F3NO/c15-14(16,17)19-13-6-3-5-11(9-13)8-12-4-1-2-7-18-10-12/h3,5-6,9,12,18H,1-2,4,7-8,10H2
• InChIKey: JLTHLGACDUDISW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(trifluoromethoxy)phenyl]methyl}azepane
• IUPAC Traditional name: 3-{[3-(trifluoromethoxy)phenyl]methyl}azepane
• Synonyms: Hexahydro-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-azepine

Database IDs

• CAS Number: 1158747-82-0
• PubChem SID: 162264059
• PubChem CID: 71317227

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2422159
• LogD (pH = 7.4): 1.6190631
• Log P: 4.4765134
• Molar Refractivity: 63.6743 cm^3
• Polarizability: 25.666172 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H294165

A 3-substituted hexahydro azepine derivative.