2,2,2-trifluoroethyl N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate

• ChemBase ID: 262751
• Molecular Formular: C6H6F3N3O2S
• Molecular Mass: 241.1909496
• Monoisotopic Mass: 241.01328211
• SMILES: c1(sc(nn1)C)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1nnc(s1)C)OCC(F)(F)F
• InChI: InChI=1S/C6H6F3N3O2S/c1-3-11-12-4(15-3)10-5(13)14-2-6(7,8)9/h2H2,1H3,(H,10,12,13)
• InChIKey: HQOUDDOJCNEHPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate

Database IDs

• MDL Number: MFCD13195870
• PubChem SID: 164318661
• PubChem CID: 45792148

CALCULATED PROPERTIES

• Acid pKa: 11.916435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.367703
• LogD (pH = 7.4): 1.3676918
• Log P: 1.3677044
• Molar Refractivity: 47.2399 cm^3
• Polarizability: 16.420069 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 1.188

Product Information

• Purity: 95%