2-(trifluoromethyl)cyclopropan-1-amine hydrochloride

• ChemBase ID: 259131
• Molecular Formular: C4H7ClF3N
• Molecular Mass: 161.5532896
• Monoisotopic Mass: 161.02191157
• SMILES: C1(CC1N)C(F)(F)F.Cl
• Canonical SMILES: NC1CC1C(F)(F)F.Cl
• InChI: InChI=1S/C4H6F3N.ClH/c5-4(6,7)2-1-3(2)8;/h2-3H,1,8H2;1H
• InChIKey: SOHXDJVKUXKZIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)cyclopropan-1-amine hydrochloride
• IUPAC Traditional name: 2-(trifluoromethyl)cyclopropan-1-amine hydrochloride
• Synonyms: 2-(trifluoromethyl)cyclopropan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD13806389
• PubChem SID: 164315041
• PubChem CID: 43810829

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.7115276
• LogD (pH = 7.4): -1.8529472
• Log P: 0.46521223
• Molar Refractivity: 22.3825 cm^3
• Polarizability: 8.477042 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): -0.382

Product Information

• Purity: 95%