3-(trifluoromethyl)-1H-benzo[g]indazole-5-carboxylic acid

• ChemBase ID: 97123
• Molecular Formular: C13H7F3N2O2
• Molecular Mass: 280.2020896
• Monoisotopic Mass: 280.04596213
• SMILES: n1c(c2c(c3ccccc3c(c2)C(=O)O)[nH]1)C(F)(F)F
• Canonical SMILES: OC(=O)c1cc2c(c3c1cccc3)[nH]nc2C(F)(F)F
• InChI: InChI=1S/C13H7F3N2O2/c14-13(15,16)11-9-5-8(12(19)20)6-3-1-2-4-7(6)10(9)17-18-11/h1-5H,(H,17,18)(H,19,20)
• InChIKey: ULOLQOQQOPYQIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)-1H-benzo[g]indazole-5-carboxylic acid
• IUPAC Traditional name: 3-(trifluoromethyl)-1H-benzo[g]indazole-5-carboxylic acid
• Synonyms: 3-(Trifluoromethyl)-1H-benzo[g]indazole-5-carboxylic acid

Database IDs

• PubChem SID: 162104993
• PubChem CID: 45933638

CALCULATED PROPERTIES

• Acid pKa: 3.520415
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2350161
• LogD (pH = 7.4): -0.16212776
• Log P: 3.207066
• Molar Refractivity: 65.3812 cm^3
• Polarizability: 25.498373 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant