6-chloro-4-{4-[(2,2,3,3-2H4)cyclopropyl]-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 164159
• Molecular Formular: C14H9ClF3NO3
• Molecular Mass: 331.6743696
• Monoisotopic Mass: 331.02230549
• SMILES: c1(cc2c(c(c1)C(O)(C#CC1CC1)C(F)(F)F)[nH]c(=O)o2)Cl
• Canonical SMILES: OC(C(F)(F)F)(c1cc(Cl)cc2c1[nH]c(=O)o2)C#CC1CC1
• InChI: InChI=1S/C14H9ClF3NO3/c15-8-5-9(11-10(6-8)22-12(20)19-11)13(21,14(16,17)18)4-3-7-1-2-7/h5-7,21H,1-2H2,(H,19,20)
• InChIKey: WZOBRGCVKYQWSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-{4-[(2,2,3,3-^2H₄)cyclopropyl]-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 6-chloro-4-{4-[(2,2,3,3-^2H₄)cyclopropyl]-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl}-3H-1,3-benzoxazol-2-one
• Synonyms: 6-Chloro-4-[(2,2,3,3-d4-cyclopropylethynyl)trifluoromethylhydroxymethyl]-3H-benzoxazol-2-one

Database IDs

• CAS Number: 1189694-49-2
• PubChem SID: 162258294
• PubChem CID: 57369211

CALCULATED PROPERTIES

• Acid pKa: 8.634282
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4390142
• LogD (pH = 7.4): 3.4148507
• Log P: 3.4393284
• Molar Refractivity: 73.3232 cm^3
• Polarizability: 26.461678 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Ethyl Acetate; Methanol,
• Apperance: Light-Brown Solid