1-chloro-4-(1,1,1-trifluoro-3-methylbutan-2-yl)benzene

• ChemBase ID: 97935
• Molecular Formular: C11H12ClF3
• Molecular Mass: 236.6611896
• Monoisotopic Mass: 236.05796272
• SMILES: FC(C(c1ccc(cc1)Cl)C(C)C)(F)F
• Canonical SMILES: CC(C(C(F)(F)F)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C11H12ClF3/c1-7(2)10(11(13,14)15)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3
• InChIKey: JLUAYNLQDMKGSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(1,1,1-trifluoro-3-methylbutan-2-yl)benzene
• IUPAC Traditional name: 1-chloro-4-(1,1,1-trifluoro-3-methylbutan-2-yl)benzene
• Synonyms: 1-Chloro-4-(3-methyl-1,1,1-trifluorobutan-2-yl)benzene; 1-Chloro-4-(2-isopropyl-1,1,1-trifluoroethyl)benzene

Database IDs

• PubChem SID: 162105070
• PubChem CID: 45790969

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.8311815
• LogD (pH = 7.4): 4.8311815
• Log P: 4.8311815
• Molar Refractivity: 55.0611 cm^3
• Polarizability: 20.599731 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant