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

• ChemBase ID: 263964
• Molecular Formular: C11H14F3N3O2S
• Molecular Mass: 309.3079696
• Monoisotopic Mass: 309.07588236
• SMILES: s1c(nnc1C1CCCCC1)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1nnc(s1)C1CCCCC1)OCC(F)(F)F
• InChI: InChI=1S/C11H14F3N3O2S/c12-11(13,14)6-19-10(18)15-9-17-16-8(20-9)7-4-2-1-3-5-7/h7H,1-6H2,(H,15,17,18)
• InChIKey: BELBFCBNEBEPRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196215
• PubChem SID: 164319874
• PubChem CID: 45792459

CALCULATED PROPERTIES

• Acid pKa: 11.907269
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4812057
• LogD (pH = 7.4): 3.4811938
• Log P: 3.4812067
• Molar Refractivity: 68.4421 cm^3
• Polarizability: 24.587927 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 3.309

Product Information

• Purity: 95%