2-fluoro-3-(trifluoromethoxy)benzamide

• ChemBase ID: 98941
• Molecular Formular: C8H5F4NO2
• Molecular Mass: 223.1244128
• Monoisotopic Mass: 223.02564129
• SMILES: O=C(c1c(c(ccc1)OC(F)(F)F)F)N
• Canonical SMILES: NC(=O)c1cccc(c1F)OC(F)(F)F
• InChI: InChI=1S/C8H5F4NO2/c9-6-4(7(13)14)2-1-3-5(6)15-8(10,11)12/h1-3H,(H2,13,14)
• InChIKey: HDTFTQVNABBNIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3-(trifluoromethoxy)benzamide
• IUPAC Traditional name: 2-fluoro-3-(trifluoromethoxy)benzamide
• Synonyms: 2-Fluoro-3-(trifluoromethoxy)benzamide

Database IDs

• PubChem SID: 162105289
• PubChem CID: 45933735

CALCULATED PROPERTIES

• Acid pKa: 12.375754
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3976996
• LogD (pH = 7.4): 2.3977036
• Log P: 2.3976996
• Molar Refractivity: 38.4231 cm^3
• Polarizability: 15.214301 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant