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

• ChemBase ID: 179979
• Molecular Formular: C9H10F3NO
• Molecular Mass: 205.1770096
• Monoisotopic Mass: 205.07144861
• SMILES: NCCc1cc(ccc1)OC(F)(F)F
• Canonical SMILES: NCCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C9H10F3NO/c10-9(11,12)14-8-3-1-2-7(6-8)4-5-13/h1-3,6H,4-5,13H2
• InChIKey: XOPVABPXMZJUBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethoxy)phenyl]ethan-1-amine
• IUPAC Traditional name: 2-[3-(trifluoromethoxy)phenyl]ethanamine
• Synonyms: {2-[3-(Trifluoromethoxy)phenyl]ethyl}amine

Database IDs

• CAS Number: 467461-10-5
• PubChem SID: 164235889
• PubChem CID: 22292844

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.18926191
• LogD (pH = 7.4): 0.541514
• Log P: 2.818787
• Molar Refractivity: 42.3567 cm^3
• Polarizability: 17.305378 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true