1-[(4-fluorophenyl)methyl]pyridin-1-ium-3,5-dicarboxamide bromide

C14H13BrFN3O2 — CID 139224702

IUPAC1-[(4-fluorophenyl)methyl]pyridin-1-ium-3,5-dicarboxamide bromide
SMILESNC(=O)c1cc(C(N)=O)c[n+](Cc2ccc(F)cc2)c1.[Br-]
InChIInChI=1S/C14H12FN3O2.BrH/c15-12-3-1-9(2-4-12)6-18-7-10(13(16)19)5-11(8-18)14(17)20;/h1-5,7-8H,6H2,(H3-,16,17,19,20);1H
InChIKeyPNEYMGQKCACGCX-UHFFFAOYSA-N
MW354.18 g/mol
LogP-2.64
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]pyridin-1-ium-3,5-dicarboxamide bromide

1-[(4-fluorophenyl)methyl]pyridin-1-ium-3,5-dicarboxamide bromide (PubChem CID 139224702) has the molecular formula C14H13BrFN3O2 and a molecular weight of 354.18 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]pyridin-1-ium-3,5-dicarboxamide bromide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]pyridin-1-ium-3,5-dicarboxamide bromide
PubChem CID139224702
Molecular FormulaC14H13BrFN3O2
Molecular Weight354.18 g/mol
Exact Mass353.02
IUPAC Name1-[(4-fluorophenyl)methyl]pyridin-1-ium-3,5-dicarboxamide bromide
SMILESNC(=O)c1cc(C(N)=O)c[n+](Cc2ccc(F)cc2)c1.[Br-]
InChIInChI=1S/C14H12FN3O2.BrH/c15-12-3-1-9(2-4-12)6-18-7-10(13(16)19)5-11(8-18)14(17)20;/h1-5,7-8H,6H2,(H3-,16,17,19,20);1H
InChIKeyPNEYMGQKCACGCX-UHFFFAOYSA-N
XLogP-2.64
TPSA90.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.18
LogP ≤ 5-2.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3,5-dicarboxamide bromide
CID 139224700
1-benzylpyridin-1-ium-3,5-dicarboxamide
CID 23252069
1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxylic acid
CID 69331549
1-[[4-(trifluoromethyl)phenyl]methyl](115N)pyridin-1-ium-3-carboxamide bromide
CID 11792963
2-(3,5-dicarbamoylpyridin-1-ium-1-yl)acetic acid
CID 177237265
4-[[(4-fluorophenyl)methyl-methylamino]methyl]benzamide
CID 47129744
1-benzylpyridin-1-ium-3-carboxamide;1-[(4-carbamoylphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide;fluoride
CID 69331520
1-methylpyridin-1-ium-3,5-dicarboxamide iodide
CID 139224705
chloromethane;4-fluorobenzamide
CID 158476805
3-[(4-fluorophenyl)methylamino]benzamide
CID 28650463
2-(2,5-difluorophenyl)acetamide
CID 21245498
3-[(4-fluorophenyl)methoxy]benzamide
CID 18354605

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]pyridin-1-ium-3,5-dicarboxamide bromide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]pyridin-1-ium-3,5-dicarboxamide bromide (CID 139224702) is 1-[(4-fluorophenyl)methyl]pyridin-1-ium-3,5-dicarboxamide bromide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]pyridin-1-ium-3,5-dicarboxamide bromide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]pyridin-1-ium-3,5-dicarboxamide bromide is NC(=O)c1cc(C(N)=O)c[n+](Cc2ccc(F)cc2)c1.[Br-].
What is the InChIKey of 1-[(4-fluorophenyl)methyl]pyridin-1-ium-3,5-dicarboxamide bromide?
The InChIKey is PNEYMGQKCACGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2.BrH/c15-12-3-1-9(2-4-12)6-18-7-10(13(16)19)5-11(8-18)14(17)20;/h1-5,7-8H,6H2,(H3-,16,17,19,20);1H.
What are the key properties of 1-[(4-fluorophenyl)methyl]pyridin-1-ium-3,5-dicarboxamide bromide?
1-[(4-fluorophenyl)methyl]pyridin-1-ium-3,5-dicarboxamide bromide has a molecular weight of 354.18 g/mol, XLogP of -2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]pyridin-1-ium-3,5-dicarboxamide bromide is sourced from PubChem (CID 139224702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).