5-[2-(trifluoromethoxy)phenyl]furan-2-carboxylic acid

• ChemBase ID: 4955
• Molecular Formular: C12H7F3O4
• Molecular Mass: 272.1767896
• Monoisotopic Mass: 272.02964336
• SMILES: OC(=O)c1oc(cc1)c1ccccc1OC(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(o1)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C12H7F3O4/c13-12(14,15)19-9-4-2-1-3-7(9)8-5-6-10(18-8)11(16)17/h1-6H,(H,16,17)
• InChIKey: PSLFQKRPFOCZHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(trifluoromethoxy)phenyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[2-(trifluoromethoxy)phenyl]furan-2-carboxylic acid
• Synonyms: 5-[2-(TRIFLUOROMETHOXY)PHENYL]-2-FUROIC ACID

Database IDs

• PubChem SID: 99443775; 160968387
• PubChem CID: 834826

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1290524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3457692
• LogD (pH = 7.4): 0.23230152
• Log P: 3.6894135
• Molar Refractivity: 53.7891 cm^3
• Polarizability: 22.42417 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.42
• LOG S: -3.8
• Solubility (Water): 4.36e-02 g/l

DETAILS

DrugBank - DB07304

Drug information: experimental