[2-fluoro-3-(trifluoromethoxy)phenyl]methanamine

• ChemBase ID: 98943
• Molecular Formular: C8H7F4NO
• Molecular Mass: 209.1408928
• Monoisotopic Mass: 209.04637673
• SMILES: NCc1c(c(ccc1)OC(F)(F)F)F
• Canonical SMILES: NCc1cccc(c1F)OC(F)(F)F
• InChI: InChI=1S/C8H7F4NO/c9-7-5(4-13)2-1-3-6(7)14-8(10,11)12/h1-3H,4,13H2
• InChIKey: LHGYLAHYSCRENL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-fluoro-3-(trifluoromethoxy)phenyl]methanamine
• IUPAC Traditional name: [2-fluoro-3-(trifluoromethoxy)phenyl]methanamine
• Synonyms: 2-Fluoro-3-(trifluoromethoxy)benzylamine

Database IDs

• PubChem SID: 162105290
• PubChem CID: 45933736

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.21011019
• LogD (pH = 7.4): 1.1563513
• Log P: 2.6728277
• Molar Refractivity: 37.8181 cm^3
• Polarizability: 15.473871 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive