1-(4-fluorophenyl)-N-[(2Z)-2-hydroxyimino-2-phenylethyl]-1-oxopropan-2-imine oxide

C17H15FN2O3 — CID 6224734

IUPAC1-(4-fluorophenyl)-N-[(2Z)-2-hydroxyimino-2-phenylethyl]-1-oxopropan-2-imine oxide
SMILESC/C(C(=O)c1ccc(F)cc1)=[N+](/[O-])C/C(=N\O)c1ccccc1
InChIInChI=1S/C17H15FN2O3/c1-12(17(21)14-7-9-15(18)10-8-14)20(23)11-16(19-22)13-5-3-2-4-6-13/h2-10,22H,11H2,1H3/b19-16+,20-12-
InChIKeyWTXDLQPAZMRHLT-GVRLCATBSA-N
MW314.32 g/mol
LogP2.86
Rot. Bonds5

About 1-(4-fluorophenyl)-N-[(2Z)-2-hydroxyimino-2-phenylethyl]-1-oxopropan-2-imine oxide

1-(4-fluorophenyl)-N-[(2Z)-2-hydroxyimino-2-phenylethyl]-1-oxopropan-2-imine oxide (PubChem CID 6224734) has the molecular formula C17H15FN2O3 and a molecular weight of 314.32 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[(2Z)-2-hydroxyimino-2-phenylethyl]-1-oxopropan-2-imine oxide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[(2Z)-2-hydroxyimino-2-phenylethyl]-1-oxopropan-2-imine oxide
PubChem CID6224734
Molecular FormulaC17H15FN2O3
Molecular Weight314.32 g/mol
Exact Mass314.11
IUPAC Name1-(4-fluorophenyl)-N-[(2Z)-2-hydroxyimino-2-phenylethyl]-1-oxopropan-2-imine oxide
SMILESC/C(C(=O)c1ccc(F)cc1)=[N+](/[O-])C/C(=N\O)c1ccccc1
InChIInChI=1S/C17H15FN2O3/c1-12(17(21)14-7-9-15(18)10-8-14)20(23)11-16(19-22)13-5-3-2-4-6-13/h2-10,22H,11H2,1H3/b19-16+,20-12-
InChIKeyWTXDLQPAZMRHLT-GVRLCATBSA-N
XLogP2.86
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-[(4-Oxo-4-phenylbutan-2-ylidene)amino]propylimino]-1-phenylbutan-1-one
CID 329411
2-[Benzylidene(oxido)amino]-2-methyl-1-phenyl-1-propanone
CID 2218355
2-[(4-Fluorobenzylidene)(oxido)amino]-2-methyl-1-phenyl-1-propanone
CID 2218357
3-[5-[(4-Oxo-4-phenylbutan-2-ylidene)amino]pentylimino]-1-phenylbutan-1-one
CID 329415
3-[4-[(4-Oxo-4-phenylbutan-2-ylidene)amino]butylimino]-1-phenylbutan-1-one
CID 329417
2-[(2-Fluorobenzylidene)(oxido)amino]-2-methyl-1-phenyl-1-propanone
CID 2218359
(2E)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyiminopropan-1-one
CID 9580646
Methanone, phenyl(3-phenyl-2H-azirin-2-yl)-
CID 570123
(2E)-1-(2-fluorophenyl)-2-hydroxyiminopropan-1-one
CID 59061934
[3-fluoro-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone
CID 164678662
[5-fluoro-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone
CID 176436077
(2Z)-2-{[(2E)-2-(hydroxyimino)cyclopentyl](oxido)-lambda~5~-azanylidene}-1-phenylethanone
CID 9636397

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[(2Z)-2-hydroxyimino-2-phenylethyl]-1-oxopropan-2-imine oxide?
The IUPAC name of 1-(4-fluorophenyl)-N-[(2Z)-2-hydroxyimino-2-phenylethyl]-1-oxopropan-2-imine oxide (CID 6224734) is 1-(4-fluorophenyl)-N-[(2Z)-2-hydroxyimino-2-phenylethyl]-1-oxopropan-2-imine oxide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[(2Z)-2-hydroxyimino-2-phenylethyl]-1-oxopropan-2-imine oxide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[(2Z)-2-hydroxyimino-2-phenylethyl]-1-oxopropan-2-imine oxide is C/C(C(=O)c1ccc(F)cc1)=[N+](/[O-])C/C(=N\O)c1ccccc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[(2Z)-2-hydroxyimino-2-phenylethyl]-1-oxopropan-2-imine oxide?
The InChIKey is WTXDLQPAZMRHLT-GVRLCATBSA-N. The full InChI is InChI=1S/C17H15FN2O3/c1-12(17(21)14-7-9-15(18)10-8-14)20(23)11-16(19-22)13-5-3-2-4-6-13/h2-10,22H,11H2,1H3/b19-16+,20-12-.
What are the key properties of 1-(4-fluorophenyl)-N-[(2Z)-2-hydroxyimino-2-phenylethyl]-1-oxopropan-2-imine oxide?
1-(4-fluorophenyl)-N-[(2Z)-2-hydroxyimino-2-phenylethyl]-1-oxopropan-2-imine oxide has a molecular weight of 314.32 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[(2Z)-2-hydroxyimino-2-phenylethyl]-1-oxopropan-2-imine oxide is sourced from PubChem (CID 6224734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).