N-(2,2-difluoroethyl)cyclopropanamine hydrochloride

• ChemBase ID: 271525
• Molecular Formular: C5H10ClF2N
• Molecular Mass: 157.5894064
• Monoisotopic Mass: 157.04698345
• SMILES: C1(CC1)NCC(F)F.Cl
• Canonical SMILES: FC(CNC1CC1)F.Cl
• InChI: InChI=1S/C5H9F2N.ClH/c6-5(7)3-8-4-1-2-4;/h4-5,8H,1-3H2;1H
• InChIKey: UMOOJIWLEQUZLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15526716
• PubChem SID: 164327435
• PubChem CID: 50988609

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6460968
• LogD (pH = 7.4): 0.6261166
• Log P: 0.73902184
• Molar Refractivity: 26.465 cm^3
• Polarizability: 10.284473 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 0.641

Product Information

• Purity: 95%