[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methyl N-tert-butylcarbamate

• ChemBase ID: 96438
• Molecular Formular: C17H18F3NO2S
• Molecular Mass: 357.3905296
• Monoisotopic Mass: 357.10103448
• SMILES: s1c(c(c2ccccc2)cc1COC(=O)NC(C)(C)C)C(F)(F)F
• Canonical SMILES: O=C(NC(C)(C)C)OCc1sc(c(c1)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C17H18F3NO2S/c1-16(2,3)21-15(22)23-10-12-9-13(11-7-5-4-6-8-11)14(24-12)17(18,19)20/h4-9H,10H2,1-3H3,(H,21,22)
• InChIKey: QIFNVUKEXYKDGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methyl N-tert-butylcarbamate
• IUPAC Traditional name: [4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methyl N-tert-butylcarbamate
• Synonyms: [4-phenyl-5-(trifluoromethyl)-2-thienyl]methyl N-(tert-butyl)carbamate

Database IDs

• MDL Number: MFCD00099852
• PubChem SID: 162083087
• PubChem CID: 2781501

CALCULATED PROPERTIES

• Acid pKa: 13.187555
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.161506
• LogD (pH = 7.4): 5.1615057
• Log P: 5.161506
• Molar Refractivity: 87.1883 cm^3
• Polarizability: 33.91031 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false