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

C11H11ClF3NO3 — CID 82032074

IUPAC2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)n1cc(C(F)(F)F)cc(Cl)c1=O
InChIInChI=1S/C11H11ClF3NO3/c1-5(2)8(10(18)19)16-4-6(11(13,14)15)3-7(12)9(16)17/h3-5,8H,1-2H3,(H,18,19)
InChIKeyIOSOLLIOJPVWOJ-UHFFFAOYSA-N
MW297.66 g/mol
LogP2.80
Rot. Bonds3

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

2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-3-methylbutanoic acid (PubChem CID 82032074) has the molecular formula C11H11ClF3NO3 and a molecular weight of 297.66 g/mol. Its IUPAC name is 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-3-methylbutanoic acid
PubChem CID82032074
Molecular FormulaC11H11ClF3NO3
Molecular Weight297.66 g/mol
Exact Mass297.04
IUPAC Name2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)n1cc(C(F)(F)F)cc(Cl)c1=O
InChIInChI=1S/C11H11ClF3NO3/c1-5(2)8(10(18)19)16-4-6(11(13,14)15)3-7(12)9(16)17/h3-5,8H,1-2H3,(H,18,19)
InChIKeyIOSOLLIOJPVWOJ-UHFFFAOYSA-N
XLogP2.80
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.66
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-3-methylbutanoic acid?
The IUPAC name of 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-3-methylbutanoic acid (CID 82032074) is 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-3-methylbutanoic acid is CC(C)C(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]-3-methylbutanoic acid?
The InChIKey is IOSOLLIOJPVWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO3/c1-5(2)8(10(18)19)16-4-6(11(13,14)15)3-7(12)9(16)17/h3-5,8H,1-2H3,(H,18,19).
What are the key properties of 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-3-methylbutanoic acid?
2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-3-methylbutanoic acid has a molecular weight of 297.66 g/mol, XLogP of 2.80, 3 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]-3-methylbutanoic acid is sourced from PubChem (CID 82032074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).