3,5-dichloro-4-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]benzoic acid

C13H6Cl2F3NO3 — CID 19996527

IUPAC3,5-dichloro-4-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]benzoic acid
SMILESO=C(O)c1cc(Cl)c(-n2ccc(C(F)(F)F)cc2=O)c(Cl)c1
InChIInChI=1S/C13H6Cl2F3NO3/c14-8-3-6(12(21)22)4-9(15)11(8)19-2-1-7(5-10(19)20)13(16,17)18/h1-5H,(H,21,22)
InChIKeyKGNZOTYWONBNLH-UHFFFAOYSA-N
MW352.10 g/mol
LogP3.86
Rot. Bonds2

About 3,5-dichloro-4-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]benzoic acid

3,5-dichloro-4-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]benzoic acid (PubChem CID 19996527) has the molecular formula C13H6Cl2F3NO3 and a molecular weight of 352.10 g/mol. Its IUPAC name is 3,5-dichloro-4-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]benzoic acid
PubChem CID19996527
Molecular FormulaC13H6Cl2F3NO3
Molecular Weight352.10 g/mol
Exact Mass350.97
IUPAC Name3,5-dichloro-4-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]benzoic acid
SMILESO=C(O)c1cc(Cl)c(-n2ccc(C(F)(F)F)cc2=O)c(Cl)c1
InChIInChI=1S/C13H6Cl2F3NO3/c14-8-3-6(12(21)22)4-9(15)11(8)19-2-1-7(5-10(19)20)13(16,17)18/h1-5H,(H,21,22)
InChIKeyKGNZOTYWONBNLH-UHFFFAOYSA-N
XLogP3.86
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.10
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]benzoic acid?
The IUPAC name of 3,5-dichloro-4-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]benzoic acid (CID 19996527) is 3,5-dichloro-4-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]benzoic acid?
The canonical SMILES for 3,5-dichloro-4-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]benzoic acid is O=C(O)c1cc(Cl)c(-n2ccc(C(F)(F)F)cc2=O)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]benzoic acid?
The InChIKey is KGNZOTYWONBNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2F3NO3/c14-8-3-6(12(21)22)4-9(15)11(8)19-2-1-7(5-10(19)20)13(16,17)18/h1-5H,(H,21,22).
What are the key properties of 3,5-dichloro-4-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]benzoic acid?
3,5-dichloro-4-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]benzoic acid has a molecular weight of 352.10 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]benzoic acid is sourced from PubChem (CID 19996527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).