2-fluoro-N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline

C14H15FN3+ — CID 22957472

IUPAC2-fluoro-N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline
SMILESCN(/N=C/c1cc[n+](C)cc1)c1ccccc1F
InChIInChI=1S/C14H15FN3/c1-17-9-7-12(8-10-17)11-16-18(2)14-6-4-3-5-13(14)15/h3-11H,1-2H3/q+1
InChIKeyHDWUABLSAWHXIX-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.12
Rot. Bonds3

About 2-fluoro-N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline

2-fluoro-N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline (PubChem CID 22957472) has the molecular formula C14H15FN3+ and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-fluoro-N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline.

Molecular Properties

Compound Name2-fluoro-N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline
PubChem CID22957472
Molecular FormulaC14H15FN3+
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-fluoro-N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline
SMILESCN(/N=C/c1cc[n+](C)cc1)c1ccccc1F
InChIInChI=1S/C14H15FN3/c1-17-9-7-12(8-10-17)11-16-18(2)14-6-4-3-5-13(14)15/h3-11H,1-2H3/q+1
InChIKeyHDWUABLSAWHXIX-UHFFFAOYSA-N
XLogP2.12
TPSA19.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.12
H-Bond Donors ≤ 50
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

4-N-methyl-4-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]-1-N-phenylbenzene-1,4-diamine
CID 76699706
N-(benzylideneamino)-N,2-dimethylaniline
CID 161148878
N-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline
CID 76745592
N-[(E)-benzylideneamino]-4-fluoro-N-methylaniline
CID 141421369
N-methyl-N-[(E)-[1-[2-[2-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]methylideneamino]aniline
CID 58121438
(NZ)-N-[(1-methylpyridin-1-ium-4-yl)methylidene]hydroxylamine
CID 135603327
N-methyl-N-[(E)-[1-[6-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline
CID 23117094
N,4-dimethyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]-2-[[[(1-methylpyridin-1-ium-4-yl)methylideneamino]-penta-1,3-dien-3-ylamino]methyl]aniline
CID 123600976
methyl 4-[(E)-[(2-fluorobenzoyl)-methylhydrazinylidene]methyl]benzoate
CID 168908043
N-methyl-N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]aniline
CID 143565582
6-[methyl(phenyl)hydrazinylidene]-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]cyclohexa-2,4-dien-1-amine
CID 141093752
1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium iodide
CID 12946925

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline?
The IUPAC name of 2-fluoro-N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline (CID 22957472) is 2-fluoro-N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline.
What is the SMILES notation for 2-fluoro-N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline?
The canonical SMILES for 2-fluoro-N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline is CN(/N=C/c1cc[n+](C)cc1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline?
The InChIKey is HDWUABLSAWHXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN3/c1-17-9-7-12(8-10-17)11-16-18(2)14-6-4-3-5-13(14)15/h3-11H,1-2H3/q+1.
What are the key properties of 2-fluoro-N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline?
2-fluoro-N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline has a molecular weight of 244.29 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline is sourced from PubChem (CID 22957472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).