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

C14H12FNO4 — CID 69331044

IUPAC1-[(4-carboxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid fluoride
SMILESO=C(O)c1ccc(C[n+]2cccc(C(=O)O)c2)cc1.[F-]
InChIInChI=1S/C14H11NO4.FH/c16-13(17)11-5-3-10(4-6-11)8-15-7-1-2-12(9-15)14(18)19;/h1-7,9H,8H2,(H-,16,17,18,19);1H
InChIKeyBHVHMWBCUVQBEI-UHFFFAOYSA-N
MW277.25 g/mol
LogP-1.58
Rot. Bonds4

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

1-[(4-carboxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid fluoride (PubChem CID 69331044) has the molecular formula C14H12FNO4 and a molecular weight of 277.25 g/mol. Its IUPAC name is 1-[(4-carboxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid fluoride.

Molecular Properties

Compound Name1-[(4-carboxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid fluoride
PubChem CID69331044
Molecular FormulaC14H12FNO4
Molecular Weight277.25 g/mol
Exact Mass277.08
IUPAC Name1-[(4-carboxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid fluoride
SMILESO=C(O)c1ccc(C[n+]2cccc(C(=O)O)c2)cc1.[F-]
InChIInChI=1S/C14H11NO4.FH/c16-13(17)11-5-3-10(4-6-11)8-15-7-1-2-12(9-15)14(18)19;/h1-7,9H,8H2,(H-,16,17,18,19);1H
InChIKeyBHVHMWBCUVQBEI-UHFFFAOYSA-N
XLogP-1.58
TPSA78.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 5-1.58
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-fluorophenyl)methyl]pyridin-1-ium-3-carboxylic acid
CID 69331549
1-benzylpyridin-1-ium-3-carboxamide;1-[(4-carbamoylphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide;fluoride
CID 69331520
1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid
CID 900978
4-[(3-sulfooxypyridin-1-ium-1-yl)methyl]benzoic acid
CID 123585005
4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
CID 86074431
4-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoate;hydrobromide
CID 171375945
1-[(3-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid
CID 69331585
1-[[4-(trifluoromethyl)phenyl]methyl](115N)pyridin-1-ium-3-carboxamide bromide
CID 11792963
1-[2-[2-(3-carboxypyridin-1-ium-1-yl)ethylsulfonyl]ethyl]pyridin-1-ium-3-carboxylic acid
CID 67320816
1-benzyl-N,N-diethylpyridin-1-ium-3-carboxamide
CID 788076
methyl 4-[[3-(benzylcarbamoyl)pyridin-1-ium-1-yl]methyl]benzoate
CID 4041208
1-[(4-carboxyphenyl)methyl]-6-methylpyridin-1-ium-3-carboxylic acid
CID 123627374

Frequently Asked Questions

What is the IUPAC name of 1-[(4-carboxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid fluoride?
The IUPAC name of 1-[(4-carboxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid fluoride (CID 69331044) is 1-[(4-carboxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid fluoride.
What is the SMILES notation for 1-[(4-carboxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid fluoride?
The canonical SMILES for 1-[(4-carboxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid fluoride is O=C(O)c1ccc(C[n+]2cccc(C(=O)O)c2)cc1.[F-].
What is the InChIKey of 1-[(4-carboxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid fluoride?
The InChIKey is BHVHMWBCUVQBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4.FH/c16-13(17)11-5-3-10(4-6-11)8-15-7-1-2-12(9-15)14(18)19;/h1-7,9H,8H2,(H-,16,17,18,19);1H.
What are the key properties of 1-[(4-carboxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid fluoride?
1-[(4-carboxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid fluoride has a molecular weight of 277.25 g/mol, XLogP of -1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-carboxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid fluoride is sourced from PubChem (CID 69331044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).