1-methyl-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridin-2-one

C8H8F3NO3 — CID 10911161

IUPAC1-methyl-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridin-2-one
SMILESCn1cccc(C(O)(O)C(F)(F)F)c1=O
InChIInChI=1S/C8H8F3NO3/c1-12-4-2-3-5(6(12)13)7(14,15)8(9,10)11/h2-4,14-15H,1H3
InChIKeyLNXCUJPQIUWORT-UHFFFAOYSA-N
MW223.15 g/mol
LogP0.09
Rot. Bonds1

About 1-methyl-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridin-2-one

1-methyl-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridin-2-one (PubChem CID 10911161) has the molecular formula C8H8F3NO3 and a molecular weight of 223.15 g/mol. Its IUPAC name is 1-methyl-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridin-2-one.

Molecular Properties

Compound Name1-methyl-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridin-2-one
PubChem CID10911161
Molecular FormulaC8H8F3NO3
Molecular Weight223.15 g/mol
Exact Mass223.05
IUPAC Name1-methyl-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridin-2-one
SMILESCn1cccc(C(O)(O)C(F)(F)F)c1=O
InChIInChI=1S/C8H8F3NO3/c1-12-4-2-3-5(6(12)13)7(14,15)8(9,10)11/h2-4,14-15H,1H3
InChIKeyLNXCUJPQIUWORT-UHFFFAOYSA-N
XLogP0.09
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridin-2-one?
The IUPAC name of 1-methyl-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridin-2-one (CID 10911161) is 1-methyl-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridin-2-one.
What is the SMILES notation for 1-methyl-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridin-2-one?
The canonical SMILES for 1-methyl-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridin-2-one is Cn1cccc(C(O)(O)C(F)(F)F)c1=O.
What is the InChIKey of 1-methyl-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridin-2-one?
The InChIKey is LNXCUJPQIUWORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO3/c1-12-4-2-3-5(6(12)13)7(14,15)8(9,10)11/h2-4,14-15H,1H3.
What are the key properties of 1-methyl-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridin-2-one?
1-methyl-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridin-2-one has a molecular weight of 223.15 g/mol, XLogP of 0.09, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridin-2-one is sourced from PubChem (CID 10911161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).