1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxylic acid

C13H11FNO2+ — CID 69331549

IUPAC1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxylic acid
SMILESO=C(O)c1ccc[n+](Cc2ccc(F)cc2)c1
InChIInChI=1S/C13H10FNO2/c14-12-5-3-10(4-6-12)8-15-7-1-2-11(9-15)13(16)17/h1-7,9H,8H2/p+1
InChIKeyGHNUDZYSZRYVFY-UHFFFAOYSA-O
MW232.23 g/mol
LogP1.86
Rot. Bonds3

About 1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxylic acid

1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxylic acid (PubChem CID 69331549) has the molecular formula C13H11FNO2+ and a molecular weight of 232.23 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxylic acid
PubChem CID69331549
Molecular FormulaC13H11FNO2+
Molecular Weight232.23 g/mol
Exact Mass232.08
IUPAC Name1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxylic acid
SMILESO=C(O)c1ccc[n+](Cc2ccc(F)cc2)c1
InChIInChI=1S/C13H10FNO2/c14-12-5-3-10(4-6-12)8-15-7-1-2-11(9-15)13(16)17/h1-7,9H,8H2/p+1
InChIKeyGHNUDZYSZRYVFY-UHFFFAOYSA-O
XLogP1.86
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-carboxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid fluoride
CID 69331044
1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid
CID 900978
1-benzylpyridin-1-ium-3-carboxamide;1-[(4-carbamoylphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide;fluoride
CID 69331520
N-[2-[bis(2-chloroethyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxamide
CID 11431543
1-[[4-(trifluoromethyl)phenyl]methyl](115N)pyridin-1-ium-3-carboxamide bromide
CID 11792963
1-[(3-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid
CID 69331585
1-[(4-fluorophenyl)methyl]pyridin-1-ium-3,5-dicarboxamide bromide
CID 139224702
4-[(3-sulfooxypyridin-1-ium-1-yl)methyl]benzoic acid
CID 123585005
1-[2-[2-(3-carboxypyridin-1-ium-1-yl)ethylsulfonyl]ethyl]pyridin-1-ium-3-carboxylic acid
CID 67320816
4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
CID 86074431
methyl 4-[[3-(benzylcarbamoyl)pyridin-1-ium-1-yl]methyl]benzoate
CID 4041208
1-[[6-[5-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]pyridin-1-ium-3-carboxamide
CID 10723544

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxylic acid (CID 69331549) is 1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxylic acid is O=C(O)c1ccc[n+](Cc2ccc(F)cc2)c1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxylic acid?
The InChIKey is GHNUDZYSZRYVFY-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H10FNO2/c14-12-5-3-10(4-6-12)8-15-7-1-2-11(9-15)13(16)17/h1-7,9H,8H2/p+1.
What are the key properties of 1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxylic acid?
1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxylic acid has a molecular weight of 232.23 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 69331549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).