ethyl 3-[(2-fluorophenyl)imino]butanoate

• ChemBase ID: 239994
• Molecular Formular: C12H14FNO2
• Molecular Mass: 223.2434632
• Monoisotopic Mass: 223.10085691
• SMILES: N(=C(\CC(=O)OCC)/C)/c1c(F)cccc1
• Canonical SMILES: CCOC(=O)C/C(=N/c1ccccc1F)/C
• InChI: InChI=1S/C12H14FNO2/c1-3-16-12(15)8-9(2)14-11-7-5-4-6-10(11)13/h4-7H,3,8H2,1-2H3
• InChIKey: PHPVDMZLLKOYRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(2-fluorophenyl)imino]butanoate
• IUPAC Traditional name: ethyl 3-[(2-fluorophenyl)imino]butanoate
• Synonyms: ethyl 3-[(2-fluorophenyl)imino]butanoate

Database IDs

• MDL Number: MFCD09959889
• PubChem SID: 164295904
• PubChem CID: 46741292

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8038578
• LogD (pH = 7.4): 2.8056479
• Log P: 2.8056707
• Molar Refractivity: 61.0186 cm^3
• Polarizability: 22.533848 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.672

Product Information

• Purity: 95%