2-{[2-(trifluoromethyl)phenyl]methyl}cyclopropan-1-amine hydrochloride

• ChemBase ID: 235066
• Molecular Formular: C11H13ClF3N
• Molecular Mass: 251.6758296
• Monoisotopic Mass: 251.06886176
• SMILES: C1(C(C1)N)Cc1c(C(F)(F)F)cccc1.Cl
• Canonical SMILES: NC1CC1Cc1ccccc1C(F)(F)F.Cl
• InChI: InChI=1S/C11H12F3N.ClH/c12-11(13,14)9-4-2-1-3-7(9)5-8-6-10(8)15;/h1-4,8,10H,5-6,15H2;1H
• InChIKey: BXRZFRMXXQVTAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(trifluoromethyl)phenyl]methyl}cyclopropan-1-amine hydrochloride
• IUPAC Traditional name: 2-{[2-(trifluoromethyl)phenyl]methyl}cyclopropan-1-amine hydrochloride
• Synonyms: 2-{[2-(trifluoromethyl)phenyl]methyl}cyclopropan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22196373
• PubChem SID: 164290976
• PubChem CID: 71755425

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.35328493
• LogD (pH = 7.4): 0.27674255
• Log P: 2.6612997
• Molar Refractivity: 52.2713 cm^3
• Polarizability: 19.455368 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.74

Product Information

• Purity: 95%