2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzoic acid

C14H8ClF4NO3 — CID 15457068

IUPAC2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzoic acid
SMILESCn1c(C(F)(F)F)ccc(-c2cc(C(=O)O)c(Cl)cc2F)c1=O
InChIInChI=1S/C14H8ClF4NO3/c1-20-11(14(17,18)19)3-2-6(12(20)21)7-4-8(13(22)23)9(15)5-10(7)16/h2-5H,1H3,(H,22,23)
InChIKeyFMYUMQYWCOMBCQ-UHFFFAOYSA-N
MW349.67 g/mol
LogP3.56
Rot. Bonds2

About 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzoic acid

2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzoic acid (PubChem CID 15457068) has the molecular formula C14H8ClF4NO3 and a molecular weight of 349.67 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzoic acid
PubChem CID15457068
Molecular FormulaC14H8ClF4NO3
Molecular Weight349.67 g/mol
Exact Mass349.01
IUPAC Name2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzoic acid
SMILESCn1c(C(F)(F)F)ccc(-c2cc(C(=O)O)c(Cl)cc2F)c1=O
InChIInChI=1S/C14H8ClF4NO3/c1-20-11(14(17,18)19)3-2-6(12(20)21)7-4-8(13(22)23)9(15)5-10(7)16/h2-5H,1H3,(H,22,23)
InChIKeyFMYUMQYWCOMBCQ-UHFFFAOYSA-N
XLogP3.56
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.67
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzoic acid?
The IUPAC name of 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzoic acid (CID 15457068) is 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzoic acid?
The canonical SMILES for 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzoic acid is Cn1c(C(F)(F)F)ccc(-c2cc(C(=O)O)c(Cl)cc2F)c1=O.
What is the InChIKey of 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzoic acid?
The InChIKey is FMYUMQYWCOMBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF4NO3/c1-20-11(14(17,18)19)3-2-6(12(20)21)7-4-8(13(22)23)9(15)5-10(7)16/h2-5H,1H3,(H,22,23).
What are the key properties of 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzoic acid?
2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzoic acid has a molecular weight of 349.67 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzoic acid is sourced from PubChem (CID 15457068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).