1-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine hydrochloride

• ChemBase ID: 283087
• Molecular Formular: C13H17ClF3N
• Molecular Mass: 279.7289896
• Monoisotopic Mass: 279.10016189
• SMILES: C(c1cc(C2(N)CCCCC2)ccc1)(F)(F)F.Cl
• Canonical SMILES: NC1(CCCCC1)c1cccc(c1)C(F)(F)F.Cl
• InChI: InChI=1S/C13H16F3N.ClH/c14-13(15,16)11-6-4-5-10(9-11)12(17)7-2-1-3-8-12;/h4-6,9H,1-3,7-8,17H2;1H
• InChIKey: IMNRDCPXLSOMMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine hydrochloride
• IUPAC Traditional name: 1-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine hydrochloride
• Synonyms: 1-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD20441733
• PubChem SID: 180668618
• PubChem CID: 21534494

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6835514
• LogD (pH = 7.4): 1.2814356
• Log P: 3.699902
• Molar Refractivity: 61.4089 cm^3
• Polarizability: 23.159863 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 3.998

Product Information

• Purity: 95%