[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methyl 2,2-dimethylpropanoate

• ChemBase ID: 96439
• Molecular Formular: C17H17F3O2S
• Molecular Mass: 342.3758896
• Monoisotopic Mass: 342.09013544
• SMILES: s1c(c(c2ccccc2)cc1COC(=O)C(C)(C)C)C(F)(F)F
• Canonical SMILES: O=C(C(C)(C)C)OCc1sc(c(c1)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C17H17F3O2S/c1-16(2,3)15(21)22-10-12-9-13(11-7-5-4-6-8-11)14(23-12)17(18,19)20/h4-9H,10H2,1-3H3
• InChIKey: AUTFHMIRZWKXHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methyl 2,2-dimethylpropanoate
• IUPAC Traditional name: [4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methyl 2,2-dimethylpropanoate
• Synonyms: [4-phenyl-5-(trifluoromethyl)-2-thienyl]methyl pivalate

Database IDs

• MDL Number: MFCD00099853
• PubChem SID: 162083088
• PubChem CID: 2781503

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.0169525
• LogD (pH = 7.4): 6.0169525
• Log P: 6.0169525
• Molar Refractivity: 83.5117 cm^3
• Polarizability: 32.74954 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false