2,2,2-trichloro-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide

• ChemBase ID: 83194
• Molecular Formular: C10H7Cl3N2O2
• Molecular Mass: 293.53378
• Monoisotopic Mass: 291.95731051
• SMILES: n1c(oc2cc(ccc12)NC(=O)C(Cl)(Cl)Cl)C
• Canonical SMILES: Cc1nc2c(o1)cc(cc2)NC(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C10H7Cl3N2O2/c1-5-14-7-3-2-6(4-8(7)17-5)15-9(16)10(11,12)13/h2-4H,1H3,(H,15,16)
• InChIKey: JFEOTHXVFJYFHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide
• IUPAC Traditional name: 2,2,2-trichloro-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide
• Synonyms: N1-(2-methyl-1,3-benzoxazol-6-yl)-2,2,2-trichloroacetamide

Database IDs

• MDL Number: MFCD00112511
• PubChem SID: 162070313
• PubChem CID: 590305

CALCULATED PROPERTIES

• Acid pKa: 11.700112
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4330153
• LogD (pH = 7.4): 2.4330082
• Log P: 2.433029
• Molar Refractivity: 67.5414 cm^3
• Polarizability: 26.128527 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true