1,2,5-trifluoro-3-methylbenzene

• ChemBase ID: 94198
• Molecular Formular: C7H5F3
• Molecular Mass: 146.1098096
• Monoisotopic Mass: 146.03433482
• SMILES: Fc1c(cc(cc1F)F)C
• Canonical SMILES: Fc1cc(C)c(c(c1)F)F
• InChI: InChI=1S/C7H5F3/c1-4-2-5(8)3-6(9)7(4)10/h2-3H,1H3
• InChIKey: ZQWBCGBMUFLFPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,5-trifluoro-3-methylbenzene
• IUPAC Traditional name: 1,2,5-trifluoro-3-methylbenzene
• Synonyms: 2,3,5-Trifluorotoluene

Database IDs

• MDL Number: MFCD01074372
• PubChem SID: 162080853
• PubChem CID: 23446906

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.914773
• LogD (pH = 7.4): 2.914773
• Log P: 2.914773
• Molar Refractivity: 31.7484 cm^3
• Polarizability: 11.333288 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true