2,2-difluoroethan-1-amine hydrochloride

• ChemBase ID: 11916
• Molecular Formular: C2H6ClF2N
• Molecular Mass: 117.5255464
• Monoisotopic Mass: 117.01568332
• SMILES: NCC(F)F.Cl
• Canonical SMILES: NCC(F)F.Cl
• InChI: InChI=1S/C2H5F2N.ClH/c3-2(4)1-5;/h2H,1,5H2;1H
• InChIKey: YSVKPVHTHFECBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoroethan-1-amine hydrochloride
• IUPAC Traditional name: 2,2-difluoroethanamine hydrochloride
• Synonyms: 2,2-Difluoroethylamine hydrochloride; 2,2-Difluoro-1-ethanamine Hydrochloride; 2,2-difluoroethan-1-amine hydrochloride

Database IDs

• CAS Number: 79667-91-7
• MDL Number: MFCD04038283
• PubChem SID: 160975223
• PubChem CID: 18352163

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.1617
• LogD (pH = 7.4): -0.5356382
• Log P: -0.15912312
• Molar Refractivity: 14.4792 cm^3
• Polarizability: 5.6316657 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): -0.089

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - D445815

A fluorinated aliphatic amine used in preparation of wide range of pharmaceutical compounds including anti-tumor agents.

REFERENCES

• Narayan, S. et al.: Bioorg. Med. Chem. Lett., 21, 1634 (2011)
• Tian, Z. et al.: Bioorg. Med. Chem., 12, 5317 (2011)