1-(2-methylpropyl)-4-(1,1,1-trifluoropropan-2-yl)benzene

• ChemBase ID: 51409
• Molecular Formular: C13H17F3
• Molecular Mass: 230.2692896
• Monoisotopic Mass: 230.1282352
• SMILES: c1(ccc(cc1)C(C(F)(F)F)C)CC(C)C
• Canonical SMILES: CC(Cc1ccc(cc1)C(C(F)(F)F)C)C
• InChI: InChI=1S/C13H17F3/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14,15)16/h4-7,9-10H,8H2,1-3H3
• InChIKey: VQVYESDWIGTQHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-4-(1,1,1-trifluoropropan-2-yl)benzene
• IUPAC Traditional name: 1-(2-methylpropyl)-4-(1,1,1-trifluoropropan-2-yl)benzene
• Synonyms: 1-Isobutyl-4-(2,2,2-trifluoro-1-methylethyl) benzene

Database IDs

• MDL Number: MFCD16140180
• PubChem SID: 162056172
• PubChem CID: 54772257

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.1851273
• LogD (pH = 7.4): 5.1851273
• Log P: 5.1851273
• Molar Refractivity: 59.8985 cm^3
• Polarizability: 22.205856 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%