4-[3,5-bis(trifluoromethyl)phenyl]-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1,3-dione

• ChemBase ID: 95601
• Molecular Formular: C16H10F6O3
• Molecular Mass: 364.2392192
• Monoisotopic Mass: 364.0534135
• SMILES: O1C(=O)C2C(c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C=CCC2C1=O
• Canonical SMILES: FC(c1cc(cc(c1)C(F)(F)F)C1C=CCC2C1C(=O)OC2=O)(F)F
• InChI: InChI=1S/C16H10F6O3/c17-15(18,19)8-4-7(5-9(6-8)16(20,21)22)10-2-1-3-11-12(10)14(24)25-13(11)23/h1-2,4-6,10-12H,3H2
• InChIKey: VQSAROVLKPMLEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3,5-bis(trifluoromethyl)phenyl]-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: 4-[3,5-bis(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
• Synonyms: 4-[3,5-di(trifluoromethyl)phenyl]-1,3,3a,4,7,7a-hexahydroisobenzofuran-1,3-dione

Database IDs

• MDL Number: MFCD00119969
• PubChem SID: 162082250
• PubChem CID: 2780067

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0616713
• LogD (pH = 7.4): 4.0616713
• Log P: 4.0616713
• Molar Refractivity: 74.588 cm^3
• Polarizability: 26.91596 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true