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

• ChemBase ID: 94150
• Molecular Formular: C8H4F3NO4
• Molecular Mass: 235.1168696
• Monoisotopic Mass: 235.00924227
• SMILES: OC(=O)c1c(c(c(c(c1[N+](=O)[O-])F)F)C)F
• Canonical SMILES: [O-][N+](=O)c1c(C(=O)O)c(F)c(c(c1F)F)C
• InChI: InChI=1S/C8H4F3NO4/c1-2-4(9)3(8(13)14)7(12(15)16)6(11)5(2)10/h1H3,(H,13,14)
• InChIKey: LXDITRBZRZATMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04972509
• PubChem SID: 162080805
• PubChem CID: 9837573

CALCULATED PROPERTIES

• Acid pKa: 1.4076371
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.91213197
• LogD (pH = 7.4): -1.0156347
• Log P: 2.51234
• Molar Refractivity: 46.3293 cm^3
• Polarizability: 16.084501 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true