2-bromo-2,2-difluoroethan-1-amine hydrochloride

• ChemBase ID: 93533
• Molecular Formular: C2H5BrClF2N
• Molecular Mass: 196.4216064
• Monoisotopic Mass: 194.92619529
• SMILES: NCC(F)(F)Br.Cl
• Canonical SMILES: NCC(Br)(F)F.Cl
• InChI: InChI=1S/C2H4BrF2N.ClH/c3-2(4,5)1-6;/h1,6H2;1H
• InChIKey: MDGFTOPSRLCRNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2,2-difluoroethan-1-amine hydrochloride
• IUPAC Traditional name: 2-bromo-2,2-difluoroethanamine hydrochloride
• Synonyms: 2-Bromo-2,2-difluoroethylamine hydrochloride

Database IDs

• MDL Number: MFCD07784274
• PubChem SID: 162080218
• PubChem CID: 44717170

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.08962941
• LogD (pH = 7.4): 0.6601978
• Log P: 0.6866968
• Molar Refractivity: 23.0122 cm^3
• Polarizability: 8.865996 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201°C

Safety Information

• Storage Warning: Irritant/Light Sensitive