[4-[(acetylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate

C16H13FN2O3 — CID 3438817

IUPAC[4-[(acetylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
SMILESCC(=O)NN=Cc1ccc(OC(=O)c2ccccc2F)cc1
InChIInChI=1S/C16H13FN2O3/c1-11(20)19-18-10-12-6-8-13(9-7-12)22-16(21)14-4-2-3-5-15(14)17/h2-10H,1H3,(H,19,20)
InChIKeyHFDDWCBHSMGHQI-UHFFFAOYSA-N
MW300.29 g/mol
LogP2.51
Rot. Bonds4

About [4-[(acetylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate

[4-[(acetylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate (PubChem CID 3438817) has the molecular formula C16H13FN2O3 and a molecular weight of 300.29 g/mol. Its IUPAC name is [4-[(acetylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[4-[(acetylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
PubChem CID3438817
Molecular FormulaC16H13FN2O3
Molecular Weight300.29 g/mol
Exact Mass300.09
IUPAC Name[4-[(acetylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
SMILESCC(=O)NN=Cc1ccc(OC(=O)c2ccccc2F)cc1
InChIInChI=1S/C16H13FN2O3/c1-11(20)19-18-10-12-6-8-13(9-7-12)22-16(21)14-4-2-3-5-15(14)17/h2-10H,1H3,(H,19,20)
InChIKeyHFDDWCBHSMGHQI-UHFFFAOYSA-N
XLogP2.51
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(acetylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate?
The IUPAC name of [4-[(acetylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate (CID 3438817) is [4-[(acetylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate.
What is the SMILES notation for [4-[(acetylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate?
The canonical SMILES for [4-[(acetylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate is CC(=O)NN=Cc1ccc(OC(=O)c2ccccc2F)cc1.
What is the InChIKey of [4-[(acetylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate?
The InChIKey is HFDDWCBHSMGHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3/c1-11(20)19-18-10-12-6-8-13(9-7-12)22-16(21)14-4-2-3-5-15(14)17/h2-10H,1H3,(H,19,20).
What are the key properties of [4-[(acetylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate?
[4-[(acetylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate has a molecular weight of 300.29 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(acetylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate is sourced from PubChem (CID 3438817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).