1-N-cyclohexyl-4-(trifluoromethyl)benzene-1,2-diamine hydrochloride

• ChemBase ID: 233078
• Molecular Formular: C13H18ClF3N2
• Molecular Mass: 294.7436296
• Monoisotopic Mass: 294.11106093
• SMILES: C(c1cc(c(NC2CCCCC2)cc1)N)(F)(F)F.Cl
• Canonical SMILES: Nc1cc(ccc1NC1CCCCC1)C(F)(F)F.Cl
• InChI: InChI=1S/C13H17F3N2.ClH/c14-13(15,16)9-6-7-12(11(17)8-9)18-10-4-2-1-3-5-10;/h6-8,10,18H,1-5,17H2;1H
• InChIKey: DPAUEIGXHRCPQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-cyclohexyl-4-(trifluoromethyl)benzene-1,2-diamine hydrochloride
• IUPAC Traditional name: 1-N-cyclohexyl-4-(trifluoromethyl)benzene-1,2-diamine hydrochloride
• Synonyms: N-[2-amino-4-(trifluoromethyl)phenyl]-N-cyclohexylamine hydrochloride

Database IDs

• MDL Number: MFCD07286287
• PubChem SID: 164288988
• PubChem CID: 16243155

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1620352
• LogD (pH = 7.4): 3.2922745
• Log P: 3.294217
• Molar Refractivity: 67.9401 cm^3
• Polarizability: 23.973885 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 4.004

Product Information

• Purity: 95%
• Salt Data: HCl