2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid

C9H7ClF3NO3 — CID 82143354

IUPAC2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid
SMILESCC(C(=O)O)n1cc(C(F)(F)F)cc(Cl)c1=O
InChIInChI=1S/C9H7ClF3NO3/c1-4(8(16)17)14-3-5(9(11,12)13)2-6(10)7(14)15/h2-4H,1H3,(H,16,17)
InChIKeyBKLNNZWDRJCKEY-UHFFFAOYSA-N
MW269.61 g/mol
LogP2.17
Rot. Bonds2

About 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid

2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid (PubChem CID 82143354) has the molecular formula C9H7ClF3NO3 and a molecular weight of 269.61 g/mol. Its IUPAC name is 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid.

Molecular Properties

Compound Name2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid
PubChem CID82143354
Molecular FormulaC9H7ClF3NO3
Molecular Weight269.61 g/mol
Exact Mass269.01
IUPAC Name2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid
SMILESCC(C(=O)O)n1cc(C(F)(F)F)cc(Cl)c1=O
InChIInChI=1S/C9H7ClF3NO3/c1-4(8(16)17)14-3-5(9(11,12)13)2-6(10)7(14)15/h2-4H,1H3,(H,16,17)
InChIKeyBKLNNZWDRJCKEY-UHFFFAOYSA-N
XLogP2.17
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.61
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-chloro-2-oxo-5-(trifluoromethyl)pyridin-1(2H)-yl]acetic acid
CID 2463145
5-Chloro-6-oxo-1-(2,2,2-trifluoroethyl)-1,6-dihydropyridine-3-carboxylic acid
CID 118111515
2-[5-Methyl-2-oxo-3-(trifluoromethyl)pyridin-1-yl]acetic acid
CID 135363600
2-[3-Chloro-5-(difluoromethyl)-2-oxopyridin-1-yl]acetic acid
CID 135364076
2-[2-Oxo-4-(trifluoromethyl)-1-pyridinyl]propanoic acid
CID 178641061
2-[3-Chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
CID 2463144
Methyl 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetate
CID 17433593
3-(3-Chloro-2-oxo-5-(trifluoromethyl)-2H-pyridin-1-YL)propionic acid
CID 57368019
2-[2-Oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid
CID 63279567
2-[3-Chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoic acid
CID 82032063
2-[3-Chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-3-methylbutanoic acid
CID 82032074
3-[3-Chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-2,2-dimethylpropanoic acid
CID 82032080

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid?
The IUPAC name of 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid (CID 82143354) is 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid.
What is the SMILES notation for 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid?
The canonical SMILES for 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid is CC(C(=O)O)n1cc(C(F)(F)F)cc(Cl)c1=O.
What is the InChIKey of 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid?
The InChIKey is BKLNNZWDRJCKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO3/c1-4(8(16)17)14-3-5(9(11,12)13)2-6(10)7(14)15/h2-4H,1H3,(H,16,17).
What are the key properties of 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid?
2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid has a molecular weight of 269.61 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid is sourced from PubChem (CID 82143354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).