2-fluoro-1,3-dimethyl-5-(trifluoromethyl)benzene

• ChemBase ID: 97932
• Molecular Formular: C9H8F4
• Molecular Mass: 192.1534328
• Monoisotopic Mass: 192.05621314
• SMILES: Fc1c(cc(cc1C)C(F)(F)F)C
• Canonical SMILES: Fc1c(C)cc(cc1C)C(F)(F)F
• InChI: InChI=1S/C9H8F4/c1-5-3-7(9(11,12)13)4-6(2)8(5)10/h3-4H,1-2H3
• InChIKey: QXYRTKNNKYKFLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-1,3-dimethyl-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-fluoro-1,3-dimethyl-5-(trifluoromethyl)benzene
• Synonyms: 1,3-Dimethyl-2-fluoro-5-(trifluoromethyl)benzene; 2-Fluoro-5-(trifluoromethyl)-m-xylene; 3,5-Dimethyl-4-fluorobenzotrifluoride

Database IDs

• PubChem SID: 162105016
• PubChem CID: 53435084

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.020639
• LogD (pH = 7.4): 4.020639
• Log P: 4.020639
• Molar Refractivity: 42.3305 cm^3
• Polarizability: 14.813455 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful