2-(trifluoromethyl)azepane

• ChemBase ID: 282583
• Molecular Formular: C7H12F3N
• Molecular Mass: 167.1720896
• Monoisotopic Mass: 167.09218405
• SMILES: C(C1NCCCCC1)(F)(F)F
• Canonical SMILES: FC(C1CCCCCN1)(F)F
• InChI: InChI=1S/C7H12F3N/c8-7(9,10)6-4-2-1-3-5-11-6/h6,11H,1-5H2
• InChIKey: LUTXSAOOFHCLRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)azepane
• IUPAC Traditional name: 2-(trifluoromethyl)azepane
• Synonyms: 2-(trifluoromethyl)azepane

Database IDs

• MDL Number: MFCD02663697
• PubChem SID: 180668114
• PubChem CID: 50989379

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7206143
• LogD (pH = 7.4): 2.1088386
• Log P: 2.1169195
• Molar Refractivity: 36.5567 cm^3
• Polarizability: 13.781401 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.187

Product Information

• Purity: 95%