N-(2,2,2-trifluoroethyl)cyclopropanamine hydrochloride

• ChemBase ID: 257141
• Molecular Formular: C5H9ClF3N
• Molecular Mass: 175.5798696
• Monoisotopic Mass: 175.03756163
• SMILES: C(CNC1CC1)(F)(F)F.Cl
• Canonical SMILES: FC(CNC1CC1)(F)F.Cl
• InChI: InChI=1S/C5H8F3N.ClH/c6-5(7,8)3-9-4-1-2-4;/h4,9H,1-3H2;1H
• InChIKey: XNUIOISZOAAVDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2,2-trifluoroethyl)cyclopropanamine hydrochloride
• IUPAC Traditional name: N-(2,2,2-trifluoroethyl)cyclopropanamine hydrochloride
• Synonyms: N-(2,2,2-trifluoroethyl)cyclopropanamine hydrochloride

Database IDs

• MDL Number: MFCD11099589
• PubChem SID: 164313051
• PubChem CID: 43810684

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1015551
• LogD (pH = 7.4): 1.2259417
• Log P: 1.2277822
• Molar Refractivity: 27.3547 cm^3
• Polarizability: 10.227741 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 1.124

Product Information

• Purity: 95%