1-(1-ethynylcyclohexyl)-3-(2,2,2-trichloro-1-hydroxyethyl)urea

• ChemBase ID: 80884
• Molecular Formular: C11H15Cl3N2O2
• Molecular Mass: 313.608
• Monoisotopic Mass: 312.01991077
• SMILES: N(C(=O)NC1(C#C)CCCCC1)C(C(Cl)(Cl)Cl)O
• Canonical SMILES: OC(C(Cl)(Cl)Cl)NC(=O)NC1(CCCCC1)C#C
• InChI: InChI=1S/C11H15Cl3N2O2/c1-2-10(6-4-3-5-7-10)16-9(18)15-8(17)11(12,13)14/h1,8,17H,3-7H2,(H2,15,16,18)
• InChIKey: GLYDJUZASDUQPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethynylcyclohexyl)-3-(2,2,2-trichloro-1-hydroxyethyl)urea
• IUPAC Traditional name: 1-(1-ethynylcyclohexyl)-3-(2,2,2-trichloro-1-hydroxyethyl)urea
• Synonyms: N-(1-eth-1-ynylcyclohexyl)-N'-(2,2,2-trichloro-1-hydroxyethyl)urea

Database IDs

• MDL Number: MFCD00118862
• PubChem SID: 162068003
• PubChem CID: 2776707

CALCULATED PROPERTIES

• Acid pKa: 9.320958
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.2455144
• LogD (pH = 7.4): 2.240974
• Log P: 2.2455726
• Molar Refractivity: 72.4044 cm^3
• Polarizability: 27.868967 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true