[4-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate

• ChemBase ID: 96504
• Molecular Formular: C13H15F3O2
• Molecular Mass: 260.2522096
• Monoisotopic Mass: 260.10241438
• SMILES: O(C(=O)C(C)(C)C)Cc1ccc(cc1)C(F)(F)F
• Canonical SMILES: O=C(C(C)(C)C)OCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H15F3O2/c1-12(2,3)11(17)18-8-9-4-6-10(7-5-9)13(14,15)16/h4-7H,8H2,1-3H3
• InChIKey: CYLJUQRCUPNCST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate
• IUPAC Traditional name: [4-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate
• Synonyms: 4-(trifluoromethyl)benzyl pivalate

Database IDs

• MDL Number: MFCD00275573
• PubChem SID: 162083153
• PubChem CID: 2781618

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.324406
• LogD (pH = 7.4): 4.324406
• Log P: 4.324406
• Molar Refractivity: 61.7015 cm^3
• Polarizability: 23.246822 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true