(2,2-difluoroethyl)(propyl)amine hydrochloride

• ChemBase ID: 266490
• Molecular Formular: C5H12ClF2N
• Molecular Mass: 159.6052864
• Monoisotopic Mass: 159.06263351
• SMILES: C(F)(F)CNCCC.Cl
• Canonical SMILES: CCCNCC(F)F.Cl
• InChI: InChI=1S/C5H11F2N.ClH/c1-2-3-8-4-5(6)7;/h5,8H,2-4H2,1H3;1H
• InChIKey: IAQHZFDHXOWAJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-difluoroethyl)(propyl)amine hydrochloride
• IUPAC Traditional name: (2,2-difluoroethyl)(propyl)amine hydrochloride
• Synonyms: (2,2-difluoroethyl)(propyl)amine hydrochloride

Database IDs

• MDL Number: MFCD15209681
• PubChem SID: 164322400
• PubChem CID: 47002716

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.69074494
• LogD (pH = 7.4): 0.87391496
• Log P: 1.1527876
• Molar Refractivity: 28.5264 cm^3
• Polarizability: 10.97319 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 1.115

Product Information

• Purity: 95%