1-tert-butyl-4-(trifluoromethyl)benzene

• ChemBase ID: 97910
• Molecular Formular: C11H13F3
• Molecular Mass: 202.2161296
• Monoisotopic Mass: 202.09693508
• SMILES: FC(c1ccc(cc1)C(C)(C)C)(F)F
• Canonical SMILES: CC(c1ccc(cc1)C(F)(F)F)(C)C
• InChI: InChI=1S/C11H13F3/c1-10(2,3)8-4-6-9(7-5-8)11(12,13)14/h4-7H,1-3H3
• InChIKey: AAHQWGQDFWPRNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-tert-butyl-4-(trifluoromethyl)benzene
• Synonyms: 4-(tert-Butyl)-alpha,alpha,alpha-trifluorotoluene; 1-(tert-Butyl)-4-(trifluoromethyl)benzene; 4-(tert-Butyl)benzotrifluoride

Database IDs

• PubChem SID: 162105068
• PubChem CID: 12070544

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3961506
• LogD (pH = 7.4): 4.3961506
• Log P: 4.3961506
• Molar Refractivity: 50.6976 cm^3
• Polarizability: 18.6274 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant