tert-butyl N-[3-formyl-5-(trifluoromethyl)thiophen-2-yl]carbamate

• ChemBase ID: 801575
• Molecular Formular: C11H12F3NO3S
• Molecular Mass: 295.2780896
• Monoisotopic Mass: 295.04899891
• SMILES: N(C(=O)OC(C)(C)C)c1sc(cc1C=O)C(F)(F)F
• Canonical SMILES: O=Cc1cc(sc1NC(=O)OC(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C11H12F3NO3S/c1-10(2,3)18-9(17)15-8-6(5-16)4-7(19-8)11(12,13)14/h4-5H,1-3H3,(H,15,17)
• InChIKey: LSOAPPOSXAKVCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-formyl-5-(trifluoromethyl)thiophen-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-formyl-5-(trifluoromethyl)thiophen-2-yl]carbamate
• Synonyms: TERT-BUTYL 3-FORMYL-5-(TRIFLUOROMETHYL)THIEN-2-YLCARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 11.194028
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5534344
• LogD (pH = 7.4): 3.5533688
• Log P: 3.553435
• Molar Refractivity: 64.9577 cm^3
• Polarizability: 23.463715 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%