2-fluoro-N,N-dimethyl-4-(1-methylpyridin-1-ium-4-yl)aniline iodide

C14H16FIN2 — CID 67200166

IUPAC2-fluoro-N,N-dimethyl-4-(1-methylpyridin-1-ium-4-yl)aniline iodide
SMILESCN(C)c1ccc(-c2cc[n+](C)cc2)cc1F.[I-]
InChIInChI=1S/C14H16FN2.HI/c1-16(2)14-5-4-12(10-13(14)15)11-6-8-17(3)9-7-11;/h4-10H,1-3H3;1H/q+1;/p-1
InChIKeyQKKMSCKBTGDKPV-UHFFFAOYSA-M
MW358.20 g/mol
LogP-0.61
Rot. Bonds2

About 2-fluoro-N,N-dimethyl-4-(1-methylpyridin-1-ium-4-yl)aniline iodide

2-fluoro-N,N-dimethyl-4-(1-methylpyridin-1-ium-4-yl)aniline iodide (PubChem CID 67200166) has the molecular formula C14H16FIN2 and a molecular weight of 358.20 g/mol. Its IUPAC name is 2-fluoro-N,N-dimethyl-4-(1-methylpyridin-1-ium-4-yl)aniline iodide.

Molecular Properties

Compound Name2-fluoro-N,N-dimethyl-4-(1-methylpyridin-1-ium-4-yl)aniline iodide
PubChem CID67200166
Molecular FormulaC14H16FIN2
Molecular Weight358.20 g/mol
Exact Mass358.03
IUPAC Name2-fluoro-N,N-dimethyl-4-(1-methylpyridin-1-ium-4-yl)aniline iodide
SMILESCN(C)c1ccc(-c2cc[n+](C)cc2)cc1F.[I-]
InChIInChI=1S/C14H16FN2.HI/c1-16(2)14-5-4-12(10-13(14)15)11-6-8-17(3)9-7-11;/h4-10H,1-3H3;1H/q+1;/p-1
InChIKeyQKKMSCKBTGDKPV-UHFFFAOYSA-M
XLogP-0.61
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Paraquat dichloride
CID 15938
Triprolidine
CID 5282443
(+-)-Dimethindene
CID 21855
Pheniramine
CID 4761
Paraquat
CID 15939
Azatadine
CID 19861
Triprolidine Hydrochloride Anhydrous
CID 5702129
Anabaseine
CID 18985
4-Phenylpyridine
CID 13651
3-Pentylpyridine
CID 238307
2-(3-Phenylpropyl)Pyridine
CID 459494
3-Phenylpyridine
CID 13886

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N,N-dimethyl-4-(1-methylpyridin-1-ium-4-yl)aniline iodide?
The IUPAC name of 2-fluoro-N,N-dimethyl-4-(1-methylpyridin-1-ium-4-yl)aniline iodide (CID 67200166) is 2-fluoro-N,N-dimethyl-4-(1-methylpyridin-1-ium-4-yl)aniline iodide.
What is the SMILES notation for 2-fluoro-N,N-dimethyl-4-(1-methylpyridin-1-ium-4-yl)aniline iodide?
The canonical SMILES for 2-fluoro-N,N-dimethyl-4-(1-methylpyridin-1-ium-4-yl)aniline iodide is CN(C)c1ccc(-c2cc[n+](C)cc2)cc1F.[I-].
What is the InChIKey of 2-fluoro-N,N-dimethyl-4-(1-methylpyridin-1-ium-4-yl)aniline iodide?
The InChIKey is QKKMSCKBTGDKPV-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16FN2.HI/c1-16(2)14-5-4-12(10-13(14)15)11-6-8-17(3)9-7-11;/h4-10H,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-fluoro-N,N-dimethyl-4-(1-methylpyridin-1-ium-4-yl)aniline iodide?
2-fluoro-N,N-dimethyl-4-(1-methylpyridin-1-ium-4-yl)aniline iodide has a molecular weight of 358.20 g/mol, XLogP of -0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N,N-dimethyl-4-(1-methylpyridin-1-ium-4-yl)aniline iodide is sourced from PubChem (CID 67200166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).