1,1,1-trifluoropropan-2-amine hydrochloride

• ChemBase ID: 55862
• Molecular Formular: C3H7ClF3N
• Molecular Mass: 149.5425896
• Monoisotopic Mass: 149.02191157
• SMILES: C(C(C)N)(F)(F)F.Cl
• Canonical SMILES: CC(C(F)(F)F)N.Cl
• InChI: InChI=1S/C3H6F3N.ClH/c1-2(7)3(4,5)6;/h2H,7H2,1H3;1H
• InChIKey: VLVCERQEOKPRTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoropropan-2-amine hydrochloride
• IUPAC Traditional name: 1,1,1-trifluoropropan-2-amine hydrochloride
• Synonyms: (2,2,2-Trifluoro-1-methylethyl)amine hydrochloride; 1,1,1-Trifluoropropan-2-amine hydrochloride; 2-Amino-1,1,1-trifluoropropane hydrochloride; 1-(Trifluoromethyl)ethylamine hydrochloride; 2,2,2-trifluoro-1-methylethylamine; 1,1,1-Trifluoro-2-aminopropane; 1,1,1-Trifluoroprop-2-ylamine; 1,1,1-Trifluoro-2-propanamine

Database IDs

• CAS Number: 421-49-8; 2968-32-3
• MDL Number: MFCD04972986
• PubChem SID: 162060625
• PubChem CID: 18364314

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.46884844
• LogD (pH = 7.4): 0.7413482
• Log P: 0.7462124
• Molar Refractivity: 19.7877 cm^3
• Polarizability: 7.391145 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-221(sub.)°C

Safety Information

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

DETAILS

Toronto Research Chemicals - T791480

A flurorinated propanamine derivative used as a building block in the synthesis of pharmaceutical compounds such as hNav1.7 channel blockers and anti-cancer agents.

REFERENCES

• Zhang, N. et al.: Bioorg. Med Chem., 17, 111 (2009)