N-[(3-fluorophenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide

C14H13FN3O+ — CID 4506404

IUPACN-[(3-fluorophenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
SMILESO=C(C[n+]1ccccc1)NN=Cc1cccc(F)c1
InChIInChI=1S/C14H12FN3O/c15-13-6-4-5-12(9-13)10-16-17-14(19)11-18-7-2-1-3-8-18/h1-10H,11H2/p+1
InChIKeyVIUSIFUBQXDJTK-UHFFFAOYSA-O
MW258.28 g/mol
LogP1.26
Rot. Bonds4

About N-[(3-fluorophenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide

N-[(3-fluorophenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide (PubChem CID 4506404) has the molecular formula C14H13FN3O+ and a molecular weight of 258.28 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
PubChem CID4506404
Molecular FormulaC14H13FN3O+
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC NameN-[(3-fluorophenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
SMILESO=C(C[n+]1ccccc1)NN=Cc1cccc(F)c1
InChIInChI=1S/C14H12FN3O/c15-13-6-4-5-12(9-13)10-16-17-14(19)11-18-7-2-1-3-8-18/h1-10H,11H2/p+1
InChIKeyVIUSIFUBQXDJTK-UHFFFAOYSA-O
XLogP1.26
TPSA45.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

N-[(Z)-(4-fluorophenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride
CID 132933007
2-pyridin-1-ium-1-yl-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
CID 6132610
N-[(4-tert-butylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 2321367
2-pyridin-1-ium-1-yl-N-[(E)-thiophen-3-ylmethylideneamino]acetamide
CID 15703176
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride
CID 146022648
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 146021692
N-[(3-fluorophenyl)methylideneamino]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 139238045
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-fluorophenyl)methylideneamino]acetamide
CID 9121575
N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-pyridin-1-ium-1-ylacetamide
CID 6862524
N-[(E)-(2-chloro-4-fluoro-3-pyridinyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 146022139
4-chloro-N-[2-[2-[(3-fluorophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 4206598
N'-[(E)-(3-fluorophenyl)methylideneamino]-N-naphthalen-1-yloxamide
CID 45055016

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide?
The IUPAC name of N-[(3-fluorophenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide (CID 4506404) is N-[(3-fluorophenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide.
What is the SMILES notation for N-[(3-fluorophenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide?
The canonical SMILES for N-[(3-fluorophenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide is O=C(C[n+]1ccccc1)NN=Cc1cccc(F)c1.
What is the InChIKey of N-[(3-fluorophenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide?
The InChIKey is VIUSIFUBQXDJTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H12FN3O/c15-13-6-4-5-12(9-13)10-16-17-14(19)11-18-7-2-1-3-8-18/h1-10H,11H2/p+1.
What are the key properties of N-[(3-fluorophenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide?
N-[(3-fluorophenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide has a molecular weight of 258.28 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide is sourced from PubChem (CID 4506404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).