2-iodo-6-(trifluoromethyl)benzoic acid

• ChemBase ID: 95075
• Molecular Formular: C8H4F3IO2
• Molecular Mass: 316.0158396
• Monoisotopic Mass: 315.92081203
• SMILES: OC(=O)c1c(cccc1C(F)(F)F)I
• Canonical SMILES: OC(=O)c1c(I)cccc1C(F)(F)F
• InChI: InChI=1S/C8H4F3IO2/c9-8(10,11)4-2-1-3-5(12)6(4)7(13)14/h1-3H,(H,13,14)
• InChIKey: QIWGTWGTMFLVAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-6-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2-iodo-6-(trifluoromethyl)benzoic acid
• Synonyms: 2-Iodo-6-(trifluoromethyl)benzoic acid

Database IDs

• MDL Number: MFCD08741385
• PubChem SID: 162081726
• PubChem CID: 26985469

CALCULATED PROPERTIES

• Acid pKa: 2.3347933
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4281383
• LogD (pH = 7.4): -0.079381675
• Log P: 3.4376216
• Molar Refractivity: 52.6504 cm^3
• Polarizability: 19.63512 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true