4-fluoro-2-(trifluoromethyl)benzohydrazide

• ChemBase ID: 94470
• Molecular Formular: C8H6F4N2O
• Molecular Mass: 222.1396528
• Monoisotopic Mass: 222.0416257
• SMILES: O=C(c1c(cc(cc1)F)C(F)(F)F)NN
• Canonical SMILES: NNC(=O)c1ccc(cc1C(F)(F)F)F
• InChI: InChI=1S/C8H6F4N2O/c9-4-1-2-5(7(15)14-13)6(3-4)8(10,11)12/h1-3H,13H2,(H,14,15)
• InChIKey: VUPHSCQIGGYDKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-(trifluoromethyl)benzohydrazide
• IUPAC Traditional name: 4-fluoro-2-(trifluoromethyl)benzohydrazide
• Synonyms: 4-Fluoro-2-(trifluoromethyl)benzohydrazide

Database IDs

• MDL Number: MFCD08458026
• PubChem SID: 162081124
• PubChem CID: 26985131

CALCULATED PROPERTIES

• Acid pKa: 13.386359
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5471992
• LogD (pH = 7.4): 1.5479509
• Log P: 1.5479609
• Molar Refractivity: 45.8106 cm^3
• Polarizability: 15.810773 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true