pyridine-4-carboxamide;2,4,5-trifluorobenzoic acid

C13H9F3N2O3 — CID 139184205

IUPACpyridine-4-carboxamide;2,4,5-trifluorobenzoic acid
SMILESNC(=O)c1ccncc1.O=C(O)c1cc(F)c(F)cc1F
InChIInChI=1S/C7H3F3O2.C6H6N2O/c8-4-2-6(10)5(9)1-3(4)7(11)12;7-6(9)5-1-3-8-4-2-5/h1-2H,(H,11,12);1-4H,(H2,7,9)
InChIKeyAZTRHSISYKJGCS-UHFFFAOYSA-N
MW298.22 g/mol
LogP1.98
Rot. Bonds2

About pyridine-4-carboxamide;2,4,5-trifluorobenzoic acid

pyridine-4-carboxamide;2,4,5-trifluorobenzoic acid (PubChem CID 139184205) has the molecular formula C13H9F3N2O3 and a molecular weight of 298.22 g/mol. Its IUPAC name is pyridine-4-carboxamide;2,4,5-trifluorobenzoic acid.

Molecular Properties

Compound Namepyridine-4-carboxamide;2,4,5-trifluorobenzoic acid
PubChem CID139184205
Molecular FormulaC13H9F3N2O3
Molecular Weight298.22 g/mol
Exact Mass298.06
IUPAC Namepyridine-4-carboxamide;2,4,5-trifluorobenzoic acid
SMILESNC(=O)c1ccncc1.O=C(O)c1cc(F)c(F)cc1F
InChIInChI=1S/C7H3F3O2.C6H6N2O/c8-4-2-6(10)5(9)1-3(4)7(11)12;7-6(9)5-1-3-8-4-2-5/h1-2H,(H,11,12);1-4H,(H2,7,9)
InChIKeyAZTRHSISYKJGCS-UHFFFAOYSA-N
XLogP1.98
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

benzamide;pyridine-4-carboxamide
CID 175267661
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CID 70513287
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CID 170336563
5-fluorobenzene-1,2,4-tricarboxylic acid
CID 139956779
propan-2-one;pyridine-4-carboxamide
CID 174689468
copper;bis(4-fluorobenzoate);4-fluorobenzoic acid;bis(pyridine-4-carboxamide)
CID 139081538
copper;acetic acid;bis(pyridine-4-carboxamide);diacetate
CID 139155367
5-amino-2-fluoro-4-pyridin-4-ylsulfanylbenzoic acid
CID 113394307
benzamide;pyrazine
CID 67119172
3-(4-carbamoyl-3-fluorophenoxy)pyridine-4-carboxylic acid
CID 105062510
nonanedioic acid;bis(pyridine-4-carboxamide)
CID 139205511
3-(2,4,5-trifluorophenyl)pyridine-4-carboxylic acid
CID 115503075

Frequently Asked Questions

What is the IUPAC name of pyridine-4-carboxamide;2,4,5-trifluorobenzoic acid?
The IUPAC name of pyridine-4-carboxamide;2,4,5-trifluorobenzoic acid (CID 139184205) is pyridine-4-carboxamide;2,4,5-trifluorobenzoic acid.
What is the SMILES notation for pyridine-4-carboxamide;2,4,5-trifluorobenzoic acid?
The canonical SMILES for pyridine-4-carboxamide;2,4,5-trifluorobenzoic acid is NC(=O)c1ccncc1.O=C(O)c1cc(F)c(F)cc1F.
What is the InChIKey of pyridine-4-carboxamide;2,4,5-trifluorobenzoic acid?
The InChIKey is AZTRHSISYKJGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F3O2.C6H6N2O/c8-4-2-6(10)5(9)1-3(4)7(11)12;7-6(9)5-1-3-8-4-2-5/h1-2H,(H,11,12);1-4H,(H2,7,9).
What are the key properties of pyridine-4-carboxamide;2,4,5-trifluorobenzoic acid?
pyridine-4-carboxamide;2,4,5-trifluorobenzoic acid has a molecular weight of 298.22 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridine-4-carboxamide;2,4,5-trifluorobenzoic acid is sourced from PubChem (CID 139184205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).