1-(3-carboximidoylbut-3-en-1-yl)-4-fluorobenzene

• ChemBase ID: 5803
• Molecular Formular: C11H12FN
• Molecular Mass: 177.2180832
• Monoisotopic Mass: 177.09537761
• SMILES: Fc1ccc(CCC(=C)C=N)cc1
• Canonical SMILES: N=CC(=C)CCc1ccc(cc1)F
• InChI: InChI=1S/C11H12FN/c1-9(8-13)2-3-10-4-6-11(12)7-5-10/h4-8,13H,1-3H2
• InChIKey: CFVUPEQWSFCCFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-carboximidoylbut-3-en-1-yl)-4-fluorobenzene
• IUPAC Traditional name: 1-(3-carboximidoylbut-3-en-1-yl)-4-fluorobenzene
• Synonyms: (1Z)-4-(4-FLUOROPHENYL)-2-METHYLIDENEBUTAN-1-IMINE

Database IDs

• PubChem SID: 99444647; 160969230
• PubChem CID: 46937129

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.07731381
• LogD (pH = 7.4): 1.8021296
• Log P: 2.9481864
• Molar Refractivity: 62.7085 cm^3
• Polarizability: 19.591364 Å^3
• Polar Surface Area: 23.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.49
• LOG S: -3.89
• Solubility (Water): 2.26e-02 g/l

DETAILS

DrugBank - DB08176

Drug information: experimental