3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]-1H-pyridin-2-one

C12H16F3NO4 — CID 66740109

IUPAC3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]-1H-pyridin-2-one
SMILESCc1c(OCCOCCOCC(F)(F)F)cc[nH]c1=O
InChIInChI=1S/C12H16F3NO4/c1-9-10(2-3-16-11(9)17)20-7-6-18-4-5-19-8-12(13,14)15/h2-3H,4-8H2,1H3,(H,16,17)
InChIKeyUNIXMTZDOUOAOL-UHFFFAOYSA-N
MW295.26 g/mol
LogP1.66
Rot. Bonds8

About 3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]-1H-pyridin-2-one

3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]-1H-pyridin-2-one (PubChem CID 66740109) has the molecular formula C12H16F3NO4 and a molecular weight of 295.26 g/mol. Its IUPAC name is 3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]-1H-pyridin-2-one
PubChem CID66740109
Molecular FormulaC12H16F3NO4
Molecular Weight295.26 g/mol
Exact Mass295.10
IUPAC Name3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]-1H-pyridin-2-one
SMILESCc1c(OCCOCCOCC(F)(F)F)cc[nH]c1=O
InChIInChI=1S/C12H16F3NO4/c1-9-10(2-3-16-11(9)17)20-7-6-18-4-5-19-8-12(13,14)15/h2-3H,4-8H2,1H3,(H,16,17)
InChIKeyUNIXMTZDOUOAOL-UHFFFAOYSA-N
XLogP1.66
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]-1H-pyridin-2-one?
The IUPAC name of 3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]-1H-pyridin-2-one (CID 66740109) is 3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]-1H-pyridin-2-one.
What is the SMILES notation for 3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]-1H-pyridin-2-one?
The canonical SMILES for 3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]-1H-pyridin-2-one is Cc1c(OCCOCCOCC(F)(F)F)cc[nH]c1=O.
What is the InChIKey of 3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]-1H-pyridin-2-one?
The InChIKey is UNIXMTZDOUOAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO4/c1-9-10(2-3-16-11(9)17)20-7-6-18-4-5-19-8-12(13,14)15/h2-3H,4-8H2,1H3,(H,16,17).
What are the key properties of 3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]-1H-pyridin-2-one?
3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]-1H-pyridin-2-one has a molecular weight of 295.26 g/mol, XLogP of 1.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]-1H-pyridin-2-one is sourced from PubChem (CID 66740109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).