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

• ChemBase ID: 179978
• Molecular Formular: C9H10F3NO
• Molecular Mass: 205.1770096
• Monoisotopic Mass: 205.07144861
• SMILES: NCCc1c(cccc1)OC(F)(F)F
• Canonical SMILES: NCCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C9H10F3NO/c10-9(11,12)14-8-4-2-1-3-7(8)5-6-13/h1-4H,5-6,13H2
• InChIKey: NKTMGDGRBSAMTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(trifluoromethoxy)phenyl]ethan-1-amine
• IUPAC Traditional name: 2-[2-(trifluoromethoxy)phenyl]ethanamine
• Synonyms: 2-(Trifluoromethoxy)phenethylamine

Database IDs

• CAS Number: 137218-26-9
• PubChem SID: 164235888
• PubChem CID: 2760728

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1848986
• LogD (pH = 7.4): 0.60133934
• Log P: 2.818787
• Molar Refractivity: 42.3567 cm^3
• Polarizability: 17.30631 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true