2,2-dimethyl-5-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoic acid

C13H16F3NO3 — CID 65255204

IUPAC2,2-dimethyl-5-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoic acid
SMILESCC(C)(CCCn1cc(C(F)(F)F)ccc1=O)C(=O)O
InChIInChI=1S/C13H16F3NO3/c1-12(2,11(19)20)6-3-7-17-8-9(13(14,15)16)4-5-10(17)18/h4-5,8H,3,6-7H2,1-2H3,(H,19,20)
InChIKeyLPGBMENLQZAODP-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.76
Rot. Bonds5

About 2,2-dimethyl-5-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoic acid

2,2-dimethyl-5-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoic acid (PubChem CID 65255204) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2,2-dimethyl-5-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-5-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoic acid
PubChem CID65255204
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name2,2-dimethyl-5-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoic acid
SMILESCC(C)(CCCn1cc(C(F)(F)F)ccc1=O)C(=O)O
InChIInChI=1S/C13H16F3NO3/c1-12(2,11(19)20)6-3-7-17-8-9(13(14,15)16)4-5-10(17)18/h4-5,8H,3,6-7H2,1-2H3,(H,19,20)
InChIKeyLPGBMENLQZAODP-UHFFFAOYSA-N
XLogP2.76
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoic acid?
The IUPAC name of 2,2-dimethyl-5-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoic acid (CID 65255204) is 2,2-dimethyl-5-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoic acid.
What is the SMILES notation for 2,2-dimethyl-5-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoic acid?
The canonical SMILES for 2,2-dimethyl-5-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoic acid is CC(C)(CCCn1cc(C(F)(F)F)ccc1=O)C(=O)O.
What is the InChIKey of 2,2-dimethyl-5-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoic acid?
The InChIKey is LPGBMENLQZAODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-12(2,11(19)20)6-3-7-17-8-9(13(14,15)16)4-5-10(17)18/h4-5,8H,3,6-7H2,1-2H3,(H,19,20).
What are the key properties of 2,2-dimethyl-5-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoic acid?
2,2-dimethyl-5-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoic acid has a molecular weight of 291.27 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoic acid is sourced from PubChem (CID 65255204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).