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

• ChemBase ID: 270590
• Molecular Formular: C13H16F3NO
• Molecular Mass: 259.2674496
• Monoisotopic Mass: 259.1183988
• SMILES: C(Oc1c(CNC2CCCC2)cccc1)(F)(F)F
• Canonical SMILES: FC(Oc1ccccc1CNC1CCCC1)(F)F
• InChI: InChI=1S/C13H16F3NO/c14-13(15,16)18-12-8-4-1-5-10(12)9-17-11-6-2-3-7-11/h1,4-5,8,11,17H,2-3,6-7,9H2
• InChIKey: PUWYTUBCPGKALJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11139819
• PubChem SID: 164326500
• PubChem CID: 28428775

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1678697
• LogD (pH = 7.4): 2.3687994
• Log P: 4.317408
• Molar Refractivity: 58.7895 cm^3
• Polarizability: 23.915949 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.01

Product Information

• Purity: 95%