(E)-[amino(4-fluorophenyl)methylidene]amino 2-chloroacetate

• ChemBase ID: 241657
• Molecular Formular: C9H8ClFN2O2
• Molecular Mass: 230.6234232
• Monoisotopic Mass: 230.02583341
• SMILES: N(=C(\c1ccc(cc1)F)/N)\OC(=O)CCl
• Canonical SMILES: ClCC(=O)O/N=C(\c1ccc(cc1)F)/N
• InChI: InChI=1S/C9H8ClFN2O2/c10-5-8(14)15-13-9(12)6-1-3-7(11)4-2-6/h1-4H,5H2,(H2,12,13)
• InChIKey: OBQGNNNYOWZVNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-[amino(4-fluorophenyl)methylidene]amino 2-chloroacetate
• IUPAC Traditional name: (E)-[amino(4-fluorophenyl)methylidene]amino 2-chloroacetate
• Synonyms: N'-[(chloroacetyl)oxy]-4-fluorobenzenecarboximidamide

Database IDs

• MDL Number: MFCD06655238
• PubChem SID: 164297567
• PubChem CID: 5694402

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6296452
• LogD (pH = 7.4): 1.7123078
• Log P: 1.7134713
• Molar Refractivity: 53.2013 cm^3
• Polarizability: 20.133486 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.82

Product Information

• Purity: 95%