(2,2-difluoroethyl)(propan-2-yl)amine hydrochloride

• ChemBase ID: 240410
• Molecular Formular: C5H12ClF2N
• Molecular Mass: 159.6052864
• Monoisotopic Mass: 159.06263351
• SMILES: N(CC(F)F)C(C)C.Cl
• Canonical SMILES: FC(CNC(C)C)F.Cl
• InChI: InChI=1S/C5H11F2N.ClH/c1-4(2)8-3-5(6)7;/h4-5,8H,3H2,1-2H3;1H
• InChIKey: PDHJTSOBSNCANC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-difluoroethyl)(propan-2-yl)amine hydrochloride
• IUPAC Traditional name: (2,2-difluoroethyl)(isopropyl)amine hydrochloride
• Synonyms: (2,2-difluoroethyl)(propan-2-yl)amine hydrochloride

Database IDs

• MDL Number: MFCD22392134
• PubChem SID: 164296320
• PubChem CID: 71756544

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.72569317
• LogD (pH = 7.4): 0.8018125
• Log P: 1.0468403
• Molar Refractivity: 28.4212 cm^3
• Polarizability: 10.97319 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.895

Product Information

• Purity: 95%