2-[2-(trifluoromethyl)phenyl]ethan-1-amine

• ChemBase ID: 179974
• Molecular Formular: C9H10F3N
• Molecular Mass: 189.1776096
• Monoisotopic Mass: 189.07653399
• SMILES: NCCc1c(cccc1)C(F)(F)F
• Canonical SMILES: NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C9H10F3N/c10-9(11,12)8-4-2-1-3-7(8)5-6-13/h1-4H,5-6,13H2
• InChIKey: LIERORLYMWHXDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(trifluoromethyl)phenyl]ethan-1-amine
• IUPAC Traditional name: 2-[2-(trifluoromethyl)phenyl]ethanamine
• Synonyms: 2-(o-Trifluoromethylphenyl)ethylamine; 2-[2-(trifluoromethyl)phenyl]ethan-1-amine; 2-(2-(Trifluoromethyl)phenyl)ethanamine

Database IDs

• CAS Number: 774-18-5
• MDL Number: MFCD00128232
• PubChem SID: 164235884
• PubChem CID: 69883

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.73922175
• LogD (pH = 7.4): 0.034236338
• Log P: 2.265524
• Molar Refractivity: 45.2601 cm^3
• Polarizability: 16.528938 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.316

Product Information

• Purity: 95%; 95+%