1-[(3-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine

C14H16FN2+ — CID 8864261

IUPAC1-[(3-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine
SMILESCN(C)c1cc[n+](Cc2cccc(F)c2)cc1
InChIInChI=1S/C14H16FN2/c1-16(2)14-6-8-17(9-7-14)11-12-4-3-5-13(15)10-12/h3-10H,11H2,1-2H3/q+1
InChIKeyYNAXTTLNESYMCV-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.23
Rot. Bonds3

About 1-[(3-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine

1-[(3-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine (PubChem CID 8864261) has the molecular formula C14H16FN2+ and a molecular weight of 231.29 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine
PubChem CID8864261
Molecular FormulaC14H16FN2+
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name1-[(3-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine
SMILESCN(C)c1cc[n+](Cc2cccc(F)c2)cc1
InChIInChI=1S/C14H16FN2/c1-16(2)14-6-8-17(9-7-14)11-12-4-3-5-13(15)10-12/h3-10H,11H2,1-2H3/q+1
InChIKeyYNAXTTLNESYMCV-UHFFFAOYSA-N
XLogP2.23
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide
CID 11071248
1-[(3-fluorophenyl)methyl]pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139732268
3-fluoro-N,N-dimethylaniline;methane
CID 157466440
4-(benzenesulfonylmethyl)-1-[(3-fluorophenyl)methyl]pyridin-1-ium
CID 14958246
4-[2-(1-benzylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline chloride
CID 142710987
2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium
CID 8876858
1-[[4-[(1E,3E)-4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]buta-1,3-dienyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine
CID 86276093
4-[2-(3-fluorophenyl)-1-hydrazinylethyl]-N,N-dimethylaniline
CID 105286335
4-(3-fluorophenyl)-N,N-dimethylaniline
CID 54450896
4-[(1S)-1-aminoethyl]-N-[(3-fluorophenyl)methyl]-N-methylaniline
CID 28802643
4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]-N,N-dimethylaniline
CID 28682596
1-[[4-[4-[2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide
CID 86276112

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine (CID 8864261) is 1-[(3-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine is CN(C)c1cc[n+](Cc2cccc(F)c2)cc1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine?
The InChIKey is YNAXTTLNESYMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN2/c1-16(2)14-6-8-17(9-7-14)11-12-4-3-5-13(15)10-12/h3-10H,11H2,1-2H3/q+1.
What are the key properties of 1-[(3-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine?
1-[(3-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine has a molecular weight of 231.29 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine is sourced from PubChem (CID 8864261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).