{1-[3-(trifluoromethyl)phenyl]cyclopentyl}methanamine

• ChemBase ID: 263675
• Molecular Formular: C13H16F3N
• Molecular Mass: 243.2680496
• Monoisotopic Mass: 243.12348418
• SMILES: C(c1cc(C2(CN)CCCC2)ccc1)(F)(F)F
• Canonical SMILES: NCC1(CCCC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H16F3N/c14-13(15,16)11-5-3-4-10(8-11)12(9-17)6-1-2-7-12/h3-5,8H,1-2,6-7,9,17H2
• InChIKey: VZMRAPSRBGTZOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[3-(trifluoromethyl)phenyl]cyclopentyl}methanamine
• IUPAC Traditional name: {1-[3-(trifluoromethyl)phenyl]cyclopentyl}methanamine
• Synonyms: {1-[3-(trifluoromethyl)phenyl]cyclopentyl}methanamine

Database IDs

• MDL Number: MFCD10690922
• PubChem SID: 164319585
• PubChem CID: 43119071

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.45009246
• LogD (pH = 7.4): 1.4205759
• Log P: 3.433909
• Molar Refractivity: 61.5296 cm^3
• Polarizability: 23.089422 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.868

Product Information

• Purity: 95%