4,6-dimethyl-3-[4,4,4-trifluoro-3-(hydroxyamino)butanoyl]-1H-pyridin-2-one

C11H13F3N2O3 — CID 11150117

IUPAC4,6-dimethyl-3-[4,4,4-trifluoro-3-(hydroxyamino)butanoyl]-1H-pyridin-2-one
SMILESCc1cc(C)c(C(=O)CC(NO)C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C11H13F3N2O3/c1-5-3-6(2)15-10(18)9(5)7(17)4-8(16-19)11(12,13)14/h3,8,16,19H,4H2,1-2H3,(H,15,18)
InChIKeyROXAFWKDNOTYOT-UHFFFAOYSA-N
MW278.23 g/mol
LogP1.47
Rot. Bonds4

About 4,6-dimethyl-3-[4,4,4-trifluoro-3-(hydroxyamino)butanoyl]-1H-pyridin-2-one

4,6-dimethyl-3-[4,4,4-trifluoro-3-(hydroxyamino)butanoyl]-1H-pyridin-2-one (PubChem CID 11150117) has the molecular formula C11H13F3N2O3 and a molecular weight of 278.23 g/mol. Its IUPAC name is 4,6-dimethyl-3-[4,4,4-trifluoro-3-(hydroxyamino)butanoyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4,6-dimethyl-3-[4,4,4-trifluoro-3-(hydroxyamino)butanoyl]-1H-pyridin-2-one
PubChem CID11150117
Molecular FormulaC11H13F3N2O3
Molecular Weight278.23 g/mol
Exact Mass278.09
IUPAC Name4,6-dimethyl-3-[4,4,4-trifluoro-3-(hydroxyamino)butanoyl]-1H-pyridin-2-one
SMILESCc1cc(C)c(C(=O)CC(NO)C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C11H13F3N2O3/c1-5-3-6(2)15-10(18)9(5)7(17)4-8(16-19)11(12,13)14/h3,8,16,19H,4H2,1-2H3,(H,15,18)
InChIKeyROXAFWKDNOTYOT-UHFFFAOYSA-N
XLogP1.47
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3-[4,4,4-trifluoro-3-(hydroxyamino)butanoyl]-1H-pyridin-2-one?
The IUPAC name of 4,6-dimethyl-3-[4,4,4-trifluoro-3-(hydroxyamino)butanoyl]-1H-pyridin-2-one (CID 11150117) is 4,6-dimethyl-3-[4,4,4-trifluoro-3-(hydroxyamino)butanoyl]-1H-pyridin-2-one.
What is the SMILES notation for 4,6-dimethyl-3-[4,4,4-trifluoro-3-(hydroxyamino)butanoyl]-1H-pyridin-2-one?
The canonical SMILES for 4,6-dimethyl-3-[4,4,4-trifluoro-3-(hydroxyamino)butanoyl]-1H-pyridin-2-one is Cc1cc(C)c(C(=O)CC(NO)C(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 4,6-dimethyl-3-[4,4,4-trifluoro-3-(hydroxyamino)butanoyl]-1H-pyridin-2-one?
The InChIKey is ROXAFWKDNOTYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3/c1-5-3-6(2)15-10(18)9(5)7(17)4-8(16-19)11(12,13)14/h3,8,16,19H,4H2,1-2H3,(H,15,18).
What are the key properties of 4,6-dimethyl-3-[4,4,4-trifluoro-3-(hydroxyamino)butanoyl]-1H-pyridin-2-one?
4,6-dimethyl-3-[4,4,4-trifluoro-3-(hydroxyamino)butanoyl]-1H-pyridin-2-one has a molecular weight of 278.23 g/mol, XLogP of 1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3-[4,4,4-trifluoro-3-(hydroxyamino)butanoyl]-1H-pyridin-2-one is sourced from PubChem (CID 11150117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).