2-[3-(trifluoromethyl)phenyl]ethan-1-amine

• ChemBase ID: 180078
• Molecular Formular: C9H10F3N
• Molecular Mass: 189.1776096
• Monoisotopic Mass: 189.07653399
• SMILES: NCCc1cc(ccc1)C(F)(F)F
• Canonical SMILES: NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H10F3N/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6H,4-5,13H2
• InChIKey: BPVYCXMGJPKOTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)phenyl]ethan-1-amine
• IUPAC Traditional name: 2-[3-(trifluoromethyl)phenyl]ethanamine
• Synonyms: 3-(Trifluoromethyl)phenethylamine

Database IDs

• CAS Number: 52516-30-0
• PubChem SID: 164235988
• PubChem CID: 104223

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.742971
• LogD (pH = 7.4): -0.018324314
• Log P: 2.265524
• Molar Refractivity: 45.2601 cm^3
• Polarizability: 16.52818 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true