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

C9H7ClF3NO3 — CID 57368019

IUPAC3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid
SMILESO=C(O)CCn1cc(C(F)(F)F)cc(Cl)c1=O
InChIInChI=1S/C9H7ClF3NO3/c10-6-3-5(9(11,12)13)4-14(8(6)17)2-1-7(15)16/h3-4H,1-2H2,(H,15,16)
InChIKeyQAIZAALGMWMUSO-UHFFFAOYSA-N
MW269.61 g/mol
LogP2.00
Rot. Bonds3

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

3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid (PubChem CID 57368019) has the molecular formula C9H7ClF3NO3 and a molecular weight of 269.61 g/mol. Its IUPAC name is 3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid
PubChem CID57368019
Molecular FormulaC9H7ClF3NO3
Molecular Weight269.61 g/mol
Exact Mass269.01
IUPAC Name3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid
SMILESO=C(O)CCn1cc(C(F)(F)F)cc(Cl)c1=O
InChIInChI=1S/C9H7ClF3NO3/c10-6-3-5(9(11,12)13)4-14(8(6)17)2-1-7(15)16/h3-4H,1-2H2,(H,15,16)
InChIKeyQAIZAALGMWMUSO-UHFFFAOYSA-N
XLogP2.00
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.61
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid?
The IUPAC name of 3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid (CID 57368019) is 3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid?
The canonical SMILES for 3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid is O=C(O)CCn1cc(C(F)(F)F)cc(Cl)c1=O.
What is the InChIKey of 3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid?
The InChIKey is QAIZAALGMWMUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO3/c10-6-3-5(9(11,12)13)4-14(8(6)17)2-1-7(15)16/h3-4H,1-2H2,(H,15,16).
What are the key properties of 3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid?
3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid has a molecular weight of 269.61 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid is sourced from PubChem (CID 57368019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).