1,1,1-trifluoro-3-phenylpropan-2-amine

• ChemBase ID: 94677
• Molecular Formular: C9H10F3N
• Molecular Mass: 189.1776096
• Monoisotopic Mass: 189.07653399
• SMILES: NC(Cc1ccccc1)C(F)(F)F
• Canonical SMILES: NC(C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C9H10F3N/c10-9(11,12)8(13)6-7-4-2-1-3-5-7/h1-5,8H,6,13H2
• InChIKey: ISYDGOJLGJTVQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-phenylpropan-2-amine
• IUPAC Traditional name: 1,1,1-trifluoro-3-phenylpropan-2-amine
• Synonyms: 1-Benzyl-2,2,2-trifluoroethylamine 98%; 1,1,1-trifluoro-3-phenylpropan-2-amine

Database IDs

• CAS Number: 137624-19-2
• MDL Number: MFCD01166246
• PubChem SID: 162081331
• PubChem CID: 3820972

CALCULATED PROPERTIES

• Acid pKa: 19.48043
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2585096
• LogD (pH = 7.4): 2.4003932
• Log P: 2.4025388
• Molar Refractivity: 44.4067 cm^3
• Polarizability: 16.543411 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.006

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%