2,4,5-trifluoro-3-methoxy-6-nitrobenzoic acid

• ChemBase ID: 94152
• Molecular Formular: C8H4F3NO5
• Molecular Mass: 251.1162696
• Monoisotopic Mass: 251.00415689
• SMILES: OC(=O)c1c(c(c(c(c1[N+](=O)[O-])F)F)OC)F
• Canonical SMILES: COc1c(F)c(C(=O)O)c(c(c1F)F)[N+](=O)[O-]
• InChI: InChI=1S/C8H4F3NO5/c1-17-7-3(9)2(8(13)14)6(12(15)16)4(10)5(7)11/h1H3,(H,13,14)
• InChIKey: MGDZIIULBYARTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trifluoro-3-methoxy-6-nitrobenzoic acid
• IUPAC Traditional name: 2,4,5-trifluoro-3-methoxy-6-nitrobenzoic acid
• Synonyms: 2,4,5-Trifluoro-3-methoxy-6-nitrobenzoic acid

Database IDs

• MDL Number: MFCD06658251
• PubChem SID: 162080807
• PubChem CID: 21805474

CALCULATED PROPERTIES

• Acid pKa: 1.1555272
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6263703
• LogD (pH = 7.4): -1.6873841
• Log P: 1.8412474
• Molar Refractivity: 47.7513 cm^3
• Polarizability: 16.94686 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true