3-(2-methylbut-3-yn-2-yl)-1-(2,2,2-trichloro-1-hydroxyethyl)urea

• ChemBase ID: 80883
• Molecular Formular: C8H11Cl3N2O2
• Molecular Mass: 273.54414
• Monoisotopic Mass: 271.98861064
• SMILES: N(C(=O)NC(C#C)(C)C)C(C(Cl)(Cl)Cl)O
• Canonical SMILES: C#CC(NC(=O)NC(C(Cl)(Cl)Cl)O)(C)C
• InChI: InChI=1S/C8H11Cl3N2O2/c1-4-7(2,3)13-6(15)12-5(14)8(9,10)11/h1,5,14H,2-3H3,(H2,12,13,15)
• InChIKey: IHDKXSXSQMVNJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylbut-3-yn-2-yl)-1-(2,2,2-trichloro-1-hydroxyethyl)urea
• IUPAC Traditional name: 3-(2-methylbut-3-yn-2-yl)-1-(2,2,2-trichloro-1-hydroxyethyl)urea
• Synonyms: N-(1,1-dimethylprop-2-ynyl)-N'-(2,2,2-trichloro-1-hydroxyethyl)urea

Database IDs

• MDL Number: MFCD00118853
• PubChem SID: 162068002
• PubChem CID: 2776706

CALCULATED PROPERTIES

• Acid pKa: 9.070727
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.2195816
• LogD (pH = 7.4): 1.2115438
• Log P: 1.2196851
• Molar Refractivity: 60.5576 cm^3
• Polarizability: 23.138842 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true