2-[(2-chloro-4-iodophenyl)amino]-3,4-difluorobenzoic acid

• ChemBase ID: 164353
• Molecular Formular: C13H7ClF2INO2
• Molecular Mass: 409.5544564
• Monoisotopic Mass: 408.91781059
• SMILES: c1c(ccc(c1Cl)Nc1c(c(ccc1C(=O)O)F)F)I
• Canonical SMILES: Ic1ccc(c(c1)Cl)Nc1c(ccc(c1F)F)C(=O)O
• InChI: InChI=1S/C13H7ClF2INO2/c14-8-5-6(17)1-4-10(8)18-12-7(13(19)20)2-3-9(15)11(12)16/h1-5,18H,(H,19,20)
• InChIKey: XCNBGWKQXRQKSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chloro-4-iodophenyl)amino]-3,4-difluorobenzoic acid
• IUPAC Traditional name: 2-[(2-chloro-4-iodophenyl)amino]-3,4-difluorobenzoic acid
• Synonyms: 2-[(2-Chloro-4-iodophenyl)amino]-3,4-difluoro-benzoic Acid; 2-(2-Chloro-4-iodophenylamino)-3,4-difluorobenzoic Acid

Database IDs

• CAS Number: 303175-44-2
• PubChem SID: 162258488
• PubChem CID: 10112191

CALCULATED PROPERTIES

• Acid pKa: 3.5719216
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.266714
• LogD (pH = 7.4): 2.8365145
• Log P: 6.1891475
• Molar Refractivity: 80.4005 cm^3
• Polarizability: 30.194996 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Ethyl Acetate; Methanol
• Apperance: Light-Brown Solid