1-(adamantane-1-carbonyl)-3-(trichloroethenyl)urea

• ChemBase ID: 81197
• Molecular Formular: C14H17Cl3N2O2
• Molecular Mass: 351.65598
• Monoisotopic Mass: 350.03556083
• SMILES: N(C(=O)NC(=O)C12CC3CC(C1)CC(C2)C3)C(=C(Cl)Cl)Cl
• Canonical SMILES: O=C(NC(=O)C12CC3CC(C2)CC(C1)C3)NC(=C(Cl)Cl)Cl
• InChI: InChI=1S/C14H17Cl3N2O2/c15-10(16)11(17)18-13(21)19-12(20)14-4-7-1-8(5-14)3-9(2-7)6-14/h7-9H,1-6H2,(H2,18,19,20,21)
• InChIKey: IIASGFMLHJRUEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantane-1-carbonyl)-3-(trichloroethenyl)urea
• IUPAC Traditional name: 1-(adamantane-1-carbonyl)-3-(trichloroethenyl)urea
• Synonyms: N-(1-adamantylcarbonyl)-N'-(1,2,2-trichlorovinyl)urea

Database IDs

• MDL Number: MFCD02089601
• PubChem SID: 162068316
• PubChem CID: 2777047

CALCULATED PROPERTIES

• Acid pKa: 10.419947
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5219812
• LogD (pH = 7.4): 3.5215766
• Log P: 3.5219865
• Molar Refractivity: 102.2918 cm^3
• Polarizability: 32.225525 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true