N-{[2-(trifluoromethyl)phenyl]methyl}cyclopentanamine

• ChemBase ID: 270591
• Molecular Formular: C13H16F3N
• Molecular Mass: 243.2680496
• Monoisotopic Mass: 243.12348418
• SMILES: C(c1c(CNC2CCCC2)cccc1)(F)(F)F
• Canonical SMILES: FC(c1ccccc1CNC1CCCC1)(F)F
• InChI: InChI=1S/C13H16F3N/c14-13(15,16)12-8-4-1-5-10(12)9-17-11-6-2-3-7-11/h1,4-5,8,11,17H,2-3,6-7,9H2
• InChIKey: VDZOYKXKTRHXGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(trifluoromethyl)phenyl]methyl}cyclopentanamine
• IUPAC Traditional name: N-{[2-(trifluoromethyl)phenyl]methyl}cyclopentanamine
• Synonyms: N-{[2-(trifluoromethyl)phenyl]methyl}cyclopentanamine

Database IDs

• MDL Number: MFCD09754339
• PubChem SID: 164326501
• PubChem CID: 13201295

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5584427
• LogD (pH = 7.4): 1.419829
• Log P: 3.764145
• Molar Refractivity: 61.6929 cm^3
• Polarizability: 23.160742 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.865

Product Information

• Purity: 95%