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

• ChemBase ID: 96432
• Molecular Formular: C14H11F3O2S
• Molecular Mass: 300.2961496
• Monoisotopic Mass: 300.04318525
• SMILES: s1c(c(c2ccccc2)cc1COC(=O)C)C(F)(F)F
• Canonical SMILES: CC(=O)OCc1sc(c(c1)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C14H11F3O2S/c1-9(18)19-8-11-7-12(10-5-3-2-4-6-10)13(20-11)14(15,16)17/h2-7H,8H2,1H3
• InChIKey: FWVIPIDZMKTUNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00099847
• PubChem SID: 162083081
• PubChem CID: 2781493

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2174163
• LogD (pH = 7.4): 4.2174163
• Log P: 4.2174163
• Molar Refractivity: 69.8093 cm^3
• Polarizability: 27.282167 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true