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

• ChemBase ID: 261339
• Molecular Formular: C9H10F3N
• Molecular Mass: 189.1776096
• Monoisotopic Mass: 189.07653399
• SMILES: C(CC(c1ccccc1)N)(F)(F)F
• Canonical SMILES: NC(c1ccccc1)CC(F)(F)F
• InChI: InChI=1S/C9H10F3N/c10-9(11,12)6-8(13)7-4-2-1-3-5-7/h1-5,8H,6,13H2
• InChIKey: KBXXAXKUJGFVHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-1-phenylpropan-1-amine
• IUPAC Traditional name: 3,3,3-trifluoro-1-phenylpropan-1-amine
• Synonyms: 3,3,3-trifluoro-1-phenylpropan-1-amine

Database IDs

• MDL Number: MFCD09814330
• PubChem SID: 164317249
• PubChem CID: 17895752

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.97327894
• LogD (pH = 7.4): 0.10460402
• Log P: 2.1735466
• Molar Refractivity: 44.1035 cm^3
• Polarizability: 16.610413 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.646

Product Information

• Purity: 95%