2,4,5-trifluoro-N,3-dihydroxybenzamide

• ChemBase ID: 278040
• Molecular Formular: C7H4F3NO3
• Molecular Mass: 207.1067696
• Monoisotopic Mass: 207.01432765
• SMILES: c1(c(c(c(c(c1)F)F)O)F)C(=O)NO
• Canonical SMILES: ONC(=O)c1cc(F)c(c(c1F)O)F
• InChI: InChI=1S/C7H4F3NO3/c8-3-1-2(7(13)11-14)4(9)6(12)5(3)10/h1,12,14H,(H,11,13)
• InChIKey: GHXMYYZTBMUWCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trifluoro-N,3-dihydroxybenzamide
• IUPAC Traditional name: 2,4,5-trifluoro-N,3-dihydroxybenzamide
• Synonyms: 2,4,5-trifluoro-N,3-dihydroxybenzamide

Database IDs

• MDL Number: MFCD11130509
• PubChem SID: 164333950
• PubChem CID: 28389840

CALCULATED PROPERTIES

• Acid pKa: 6.1060233
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.8503266
• LogD (pH = 7.4): -0.29503983
• Log P: 0.94524485
• Molar Refractivity: 39.5311 cm^3
• Polarizability: 14.101318 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.212

Product Information

• Purity: 95%