2,4,5-trifluoro-3-methoxybenzamide

• ChemBase ID: 99774
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: Fc1c(cc(c(c1OC)F)F)C(=O)N
• Canonical SMILES: COc1c(F)c(cc(c1F)F)C(=O)N
• InChI: InChI=1S/C8H6F3NO2/c1-14-7-5(10)3(8(12)13)2-4(9)6(7)11/h2H,1H3,(H2,12,13)
• InChIKey: VRGBBPYUJDPXBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trifluoro-3-methoxybenzamide
• IUPAC Traditional name: 2,4,5-trifluoro-3-methoxybenzamide
• Synonyms: 3-Methoxy-2,4,5-trifluorobenzamide

Database IDs

• MDL Number: MFCD03094443
• PubChem SID: 162086022
• PubChem CID: 2775278

CALCULATED PROPERTIES

• Acid pKa: 11.8132515
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0943208
• LogD (pH = 7.4): 1.0943357
• Log P: 1.0943207
• Molar Refractivity: 42.2488 cm^3
• Polarizability: 15.170841 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant