2,2,2-trifluoroethyl N-(5-methylthiophen-2-yl)carbamate

• ChemBase ID: 283942
• Molecular Formular: C8H8F3NO2S
• Molecular Mass: 239.2148296
• Monoisotopic Mass: 239.02278416
• SMILES: c1(NC(=O)OCC(F)(F)F)sc(cc1)C
• Canonical SMILES: O=C(Nc1ccc(s1)C)OCC(F)(F)F
• InChI: InChI=1S/C8H8F3NO2S/c1-5-2-3-6(15-5)12-7(13)14-4-8(9,10)11/h2-3H,4H2,1H3,(H,12,13)
• InChIKey: LRJXZDVKJLJTGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(5-methylthiophen-2-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(5-methylthiophen-2-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(5-methylthiophen-2-yl)carbamate

Database IDs

• MDL Number: MFCD20502030
• PubChem SID: 180669473
• PubChem CID: 54595806

CALCULATED PROPERTIES

• Acid pKa: 11.669601
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.377642
• LogD (pH = 7.4): 3.3776202
• Log P: 3.3776424
• Molar Refractivity: 49.3167 cm^3
• Polarizability: 17.849995 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 2.699

Product Information

• Purity: 95%