[4-chloro-3-(trifluoromethyl)phenyl](cyclopropyl)methanamine hydrochloride

• ChemBase ID: 246859
• Molecular Formular: C11H12Cl2F3N
• Molecular Mass: 286.1208896
• Monoisotopic Mass: 285.02988941
• SMILES: c1(C(F)(F)F)cc(C(C2CC2)N)ccc1Cl.Cl
• Canonical SMILES: NC(c1ccc(c(c1)C(F)(F)F)Cl)C1CC1.Cl
• InChI: InChI=1S/C11H11ClF3N.ClH/c12-9-4-3-7(10(16)6-1-2-6)5-8(9)11(13,14)15;/h3-6,10H,1-2,16H2;1H
• InChIKey: GTTHNJCCPWHBMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-chloro-3-(trifluoromethyl)phenyl](cyclopropyl)methanamine hydrochloride
• IUPAC Traditional name: [4-chloro-3-(trifluoromethyl)phenyl](cyclopropyl)methanamine hydrochloride
• Synonyms: [4-chloro-3-(trifluoromethyl)phenyl](cyclopropyl)methanamine hydrochloride

Database IDs

• PubChem SID: 164302769
• PubChem CID: 71758091

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.420188
• LogD (pH = 7.4): 1.2363641
• Log P: 3.4212518
• Molar Refractivity: 56.9221 cm^3
• Polarizability: 21.500578 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 3.243

Product Information

• Purity: 95%