2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoacetic acid

C8H3ClF3NO3 — CID 139035182

IUPAC2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C8H3ClF3NO3/c9-4-1-3(8(10,11)12)2-13-5(4)6(14)7(15)16/h1-2H,(H,15,16)
InChIKeyAXXROSRYLSTPTC-UHFFFAOYSA-N
MW253.56 g/mol
LogP2.02
Rot. Bonds2

About 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoacetic acid

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoacetic acid (PubChem CID 139035182) has the molecular formula C8H3ClF3NO3 and a molecular weight of 253.56 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoacetic acid
PubChem CID139035182
Molecular FormulaC8H3ClF3NO3
Molecular Weight253.56 g/mol
Exact Mass252.98
IUPAC Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C8H3ClF3NO3/c9-4-1-3(8(10,11)12)2-13-5(4)6(14)7(15)16/h1-2H,(H,15,16)
InChIKeyAXXROSRYLSTPTC-UHFFFAOYSA-N
XLogP2.02
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.56
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroethanone
CID 137346954
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxybut-3-en-2-one
CID 7075350
3-chloro-N-[3-chloro-2-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 2779745
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]acetic acid
CID 56832322
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-cyclopropyl-2-(dimethylaminomethylidene)propane-1,3-dione
CID 54452262
3-chloro-N-[(2-methyltriazol-4-yl)methyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 138023481
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 2800641
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropanoic acid
CID 81231058
2-bromo-3-chloro-5-(trifluoromethyl)pyridine
CID 2736237
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]oxyacetic acid
CID 115572196
trans-(1R,2R)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclopropane-1-carboxylic acid
CID 166452050
3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclobutane-1-carboxylic acid
CID 110208587

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoacetic acid?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoacetic acid (CID 139035182) is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoacetic acid?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoacetic acid is O=C(O)C(=O)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoacetic acid?
The InChIKey is AXXROSRYLSTPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF3NO3/c9-4-1-3(8(10,11)12)2-13-5(4)6(14)7(15)16/h1-2H,(H,15,16).
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoacetic acid?
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoacetic acid has a molecular weight of 253.56 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoacetic acid is sourced from PubChem (CID 139035182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).