1-(trifluoromethyl)cyclopropan-1-amine hydrochloride

• ChemBase ID: 237485
• Molecular Formular: C4H7ClF3N
• Molecular Mass: 161.5532896
• Monoisotopic Mass: 161.02191157
• SMILES: C1(C(F)(F)F)(CC1)N.Cl
• Canonical SMILES: FC(C1(N)CC1)(F)F.Cl
• InChI: InChI=1S/C4H6F3N.ClH/c5-4(6,7)3(8)1-2-3;/h1-2,8H2;1H
• InChIKey: MBOJMCCWZHTXSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(trifluoromethyl)cyclopropan-1-amine hydrochloride
• IUPAC Traditional name: 1-(trifluoromethyl)cyclopropan-1-amine hydrochloride
• Synonyms: 1-(trifluoromethyl)cyclopropan-1-amine hydrochloride; 1-(trifluoromethyl)cyclopropanamine hydrochloride

Database IDs

• CAS Number: 112738-67-7
• MDL Number: MFCD11109575
• PubChem SID: 164293395
• PubChem CID: 11651196

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.4985358
• LogD (pH = 7.4): 0.7153681
• Log P: 0.7189706
• Molar Refractivity: 22.4697 cm^3
• Polarizability: 8.477456 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.383

Product Information

• Purity: 95%; 97%