1,3,5-trifluoro-2,4-dimethyl-6-(trifluoromethyl)benzene

• ChemBase ID: 93623
• Molecular Formular: C9H6F6
• Molecular Mass: 228.1343592
• Monoisotopic Mass: 228.03736951
• SMILES: Fc1c(c(c(c(c1C(F)(F)F)F)C)F)C
• Canonical SMILES: Fc1c(C)c(F)c(c(c1C(F)(F)F)F)C
• InChI: InChI=1S/C9H6F6/c1-3-6(10)4(2)8(12)5(7(3)11)9(13,14)15/h1-2H3
• InChIKey: MSDUOIDZMMKMLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trifluoro-2,4-dimethyl-6-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,3,5-trifluoro-2,4-dimethyl-6-(trifluoromethyl)benzene
• Synonyms: 3,5-Dimethyl-2,4,6-trifluorobenzotrifluoride

Database IDs

• MDL Number: MFCD04039200
• PubChem SID: 162080308
• PubChem CID: 2782632

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3060427
• LogD (pH = 7.4): 4.3060427
• Log P: 4.3060427
• Molar Refractivity: 42.7633 cm^3
• Polarizability: 14.722587 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant