1,3-difluoro-2-(trifluoromethoxy)benzene

• ChemBase ID: 167433
• Molecular Formular: C7H3F5O
• Molecular Mass: 198.090136
• Monoisotopic Mass: 198.01040582
• SMILES: c1ccc(c(c1F)OC(F)(F)F)F
• Canonical SMILES: FC(Oc1c(F)cccc1F)(F)F
• InChI: InChI=1S/C7H3F5O/c8-4-2-1-3-5(9)6(4)13-7(10,11)12/h1-3H
• InChIKey: CETQITNIBDFSTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-difluoro-2-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1,3-difluoro-2-(trifluoromethoxy)benzene
• Synonyms: 2,6-Difluoro(trifluoromethoxy)benzene; 1,3-Difluoro-2-(trifluoromethoxy)benzene

Database IDs

• CAS Number: 153338-23-9
• PubChem SID: 162261566
• PubChem CID: 19602036

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6897612
• LogD (pH = 7.4): 3.6897612
• Log P: 3.6897612
• Molar Refractivity: 29.5611 cm^3
• Polarizability: 12.212919 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D445895

An intermediate for a novel RXR antagonist; an orally anti-diabetic and anti-obesity agent.

REFERENCES

• Umemiya, H., et al.: J. Med. Chem., 40, 4222 (1997)
• Ebisawa, M., et al.: Chem. Pharm. Bull., 47, 1778 (1997)
• Gernert, D.L., et al.: Bioorg. Med. Chem. Lett., 14, 2759 (1997)