1,1,1-trifluoropropan-2-amine

• ChemBase ID: 179106
• Molecular Formular: C3H6F3N
• Molecular Mass: 113.0816496
• Monoisotopic Mass: 113.04523386
• SMILES: C(N)(C)C(F)(F)F
• Canonical SMILES: CC(C(F)(F)F)N
• InChI: InChI=1S/C3H6F3N/c1-2(7)3(4,5)6/h2H,7H2,1H3
• InChIKey: SNMLKBMPULDPTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoropropan-2-amine
• IUPAC Traditional name: 1,1,1-trifluoropropan-2-amine
• Synonyms: (2,2,2-trifluoro-1-methylethyl)amine; 4-(Trifluoromethyl)phenyl β-D-Glucopyranosiduronic Acid; 1,1,1-trifluoropropan-2-amine

Database IDs

• CAS Number: 421-49-8; 176223-16-8
• MDL Number: MFCD04973020
• PubChem SID: 164235016
• PubChem CID: 3783165

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

• Hydrophobicity(logP): 0.438

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - T791460

4-(Trifluoromethyl)phenyl β-D-Glucopyranosiduronic acid is a metabolite of mono- and disubstituted phenols in the rat.

REFERENCES

• Bollard, M.E., et al.: Xenobiotica, 26, 255 (1996)