[(3-chloro-4-fluorophenyl)methylidene]amino 2-chloroacetate

• ChemBase ID: 96364
• Molecular Formular: C9H6Cl2FNO2
• Molecular Mass: 250.0538432
• Monoisotopic Mass: 248.97596202
• SMILES: N(=C\c1ccc(c(c1)Cl)F)/OC(=O)CCl
• Canonical SMILES: ClCC(=O)O/N=C/c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C9H6Cl2FNO2/c10-4-9(14)15-13-5-6-1-2-8(12)7(11)3-6/h1-3,5H,4H2
• InChIKey: FQLSVKKUIDCEAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-chloro-4-fluorophenyl)methylidene]amino 2-chloroacetate
• IUPAC Traditional name: [(3-chloro-4-fluorophenyl)methylidene]amino 2-chloroacetate
• Synonyms: 2-chloro-4-({[(2-chloroacetyl)oxy]imino}methyl)-1-fluorobenzene

Database IDs

• MDL Number: MFCD01934413
• PubChem SID: 162083013
• PubChem CID: 9582319

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.122208
• LogD (pH = 7.4): 3.1222112
• Log P: 3.1222112
• Molar Refractivity: 55.3896 cm^3
• Polarizability: 20.962477 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true