2-oxo-1-(4,4,4-trifluoro-2-methylbutyl)pyridine-4-carboxylic acid

C11H12F3NO3 — CID 44600578

IUPAC2-oxo-1-(4,4,4-trifluoro-2-methylbutyl)pyridine-4-carboxylic acid
SMILESCC(Cn1ccc(C(=O)O)cc1=O)CC(F)(F)F
InChIInChI=1S/C11H12F3NO3/c1-7(5-11(12,13)14)6-15-3-2-8(10(17)18)4-9(15)16/h2-4,7H,5-6H2,1H3,(H,17,18)
InChIKeyCNTPUKKETCMMJS-UHFFFAOYSA-N
MW263.21 g/mol
LogP2.13
Rot. Bonds4

About 2-oxo-1-(4,4,4-trifluoro-2-methylbutyl)pyridine-4-carboxylic acid

2-oxo-1-(4,4,4-trifluoro-2-methylbutyl)pyridine-4-carboxylic acid (PubChem CID 44600578) has the molecular formula C11H12F3NO3 and a molecular weight of 263.21 g/mol. Its IUPAC name is 2-oxo-1-(4,4,4-trifluoro-2-methylbutyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-oxo-1-(4,4,4-trifluoro-2-methylbutyl)pyridine-4-carboxylic acid
PubChem CID44600578
Molecular FormulaC11H12F3NO3
Molecular Weight263.21 g/mol
Exact Mass263.08
IUPAC Name2-oxo-1-(4,4,4-trifluoro-2-methylbutyl)pyridine-4-carboxylic acid
SMILESCC(Cn1ccc(C(=O)O)cc1=O)CC(F)(F)F
InChIInChI=1S/C11H12F3NO3/c1-7(5-11(12,13)14)6-15-3-2-8(10(17)18)4-9(15)16/h2-4,7H,5-6H2,1H3,(H,17,18)
InChIKeyCNTPUKKETCMMJS-UHFFFAOYSA-N
XLogP2.13
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-(4,4,4-trifluoro-2-methylbutyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-oxo-1-(4,4,4-trifluoro-2-methylbutyl)pyridine-4-carboxylic acid (CID 44600578) is 2-oxo-1-(4,4,4-trifluoro-2-methylbutyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-oxo-1-(4,4,4-trifluoro-2-methylbutyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-oxo-1-(4,4,4-trifluoro-2-methylbutyl)pyridine-4-carboxylic acid is CC(Cn1ccc(C(=O)O)cc1=O)CC(F)(F)F.
What is the InChIKey of 2-oxo-1-(4,4,4-trifluoro-2-methylbutyl)pyridine-4-carboxylic acid?
The InChIKey is CNTPUKKETCMMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3/c1-7(5-11(12,13)14)6-15-3-2-8(10(17)18)4-9(15)16/h2-4,7H,5-6H2,1H3,(H,17,18).
What are the key properties of 2-oxo-1-(4,4,4-trifluoro-2-methylbutyl)pyridine-4-carboxylic acid?
2-oxo-1-(4,4,4-trifluoro-2-methylbutyl)pyridine-4-carboxylic acid has a molecular weight of 263.21 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-(4,4,4-trifluoro-2-methylbutyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 44600578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).