3-fluoro-2-(trifluoromethyl)benzamide

• ChemBase ID: 7097
• Molecular Formular: C8H5F4NO
• Molecular Mass: 207.1250128
• Monoisotopic Mass: 207.03072667
• SMILES: c1cc(c(c(c1)C(=O)N)C(F)(F)F)F
• Canonical SMILES: NC(=O)c1cccc(c1C(F)(F)F)F
• InChI: InChI=1S/C8H5F4NO/c9-5-3-1-2-4(7(13)14)6(5)8(10,11)12/h1-3H,(H2,13,14)
• InChIKey: JEHSVMLIHCECTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 287398-80-5
• MDL Number: MFCD01631492
• PubChem SID: 160970404
• PubChem CID: 2774778

CALCULATED PROPERTIES

• Acid pKa: 13.072899
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8444365
• LogD (pH = 7.4): 1.8444374
• Log P: 1.8444365
• Molar Refractivity: 41.3265 cm^3
• Polarizability: 14.397012 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%