2-[2-(trifluoromethyl)phenyl]azepane hydrochloride

• ChemBase ID: 283426
• Molecular Formular: C13H17ClF3N
• Molecular Mass: 279.7289896
• Monoisotopic Mass: 279.10016189
• SMILES: C(c1c(C2NCCCCC2)cccc1)(F)(F)F.Cl
• Canonical SMILES: FC(c1ccccc1C1CCCCCN1)(F)F.Cl
• InChI: InChI=1S/C13H16F3N.ClH/c14-13(15,16)11-7-4-3-6-10(11)12-8-2-1-5-9-17-12;/h3-4,6-7,12,17H,1-2,5,8-9H2;1H
• InChIKey: PUURXKPXBANRJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(trifluoromethyl)phenyl]azepane hydrochloride
• IUPAC Traditional name: 2-[2-(trifluoromethyl)phenyl]azepane hydrochloride
• Synonyms: 2-[2-(trifluoromethyl)phenyl]azepane hydrochloride

Database IDs

• MDL Number: MFCD20502010
• PubChem SID: 180668957
• PubChem CID: 54595774

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5585953
• LogD (pH = 7.4): 1.4214813
• Log P: 3.764145
• Molar Refractivity: 61.6929 cm^3
• Polarizability: 23.160294 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 3.935

Product Information

• Purity: 95%