3-butan-2-yl-1-(2,2-difluoroethyl)-5-fluoropyridin-2-one

C11H14F3NO — CID 178099450

IUPAC3-butan-2-yl-1-(2,2-difluoroethyl)-5-fluoropyridin-2-one
SMILESCCC(C)c1cc(F)cn(CC(F)F)c1=O
InChIInChI=1S/C11H14F3NO/c1-3-7(2)9-4-8(12)5-15(11(9)16)6-10(13)14/h4-5,7,10H,3,6H2,1-2H3
InChIKeyXEGLBDSRIDNHRV-UHFFFAOYSA-N
MW233.23 g/mol
LogP2.77
Rot. Bonds4

About 3-butan-2-yl-1-(2,2-difluoroethyl)-5-fluoropyridin-2-one

3-butan-2-yl-1-(2,2-difluoroethyl)-5-fluoropyridin-2-one (PubChem CID 178099450) has the molecular formula C11H14F3NO and a molecular weight of 233.23 g/mol. Its IUPAC name is 3-butan-2-yl-1-(2,2-difluoroethyl)-5-fluoropyridin-2-one.

Molecular Properties

Compound Name3-butan-2-yl-1-(2,2-difluoroethyl)-5-fluoropyridin-2-one
PubChem CID178099450
Molecular FormulaC11H14F3NO
Molecular Weight233.23 g/mol
Exact Mass233.10
IUPAC Name3-butan-2-yl-1-(2,2-difluoroethyl)-5-fluoropyridin-2-one
SMILESCCC(C)c1cc(F)cn(CC(F)F)c1=O
InChIInChI=1S/C11H14F3NO/c1-3-7(2)9-4-8(12)5-15(11(9)16)6-10(13)14/h4-5,7,10H,3,6H2,1-2H3
InChIKeyXEGLBDSRIDNHRV-UHFFFAOYSA-N
XLogP2.77
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-butan-2-yl-1-(2,2-difluoroethyl)-5-fluoropyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(2,2-difluoroethyl)-5-fluoropyridin-2-one?
The IUPAC name of 3-butan-2-yl-1-(2,2-difluoroethyl)-5-fluoropyridin-2-one (CID 178099450) is 3-butan-2-yl-1-(2,2-difluoroethyl)-5-fluoropyridin-2-one.
What is the SMILES notation for 3-butan-2-yl-1-(2,2-difluoroethyl)-5-fluoropyridin-2-one?
The canonical SMILES for 3-butan-2-yl-1-(2,2-difluoroethyl)-5-fluoropyridin-2-one is CCC(C)c1cc(F)cn(CC(F)F)c1=O.
What is the InChIKey of 3-butan-2-yl-1-(2,2-difluoroethyl)-5-fluoropyridin-2-one?
The InChIKey is XEGLBDSRIDNHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO/c1-3-7(2)9-4-8(12)5-15(11(9)16)6-10(13)14/h4-5,7,10H,3,6H2,1-2H3.
What are the key properties of 3-butan-2-yl-1-(2,2-difluoroethyl)-5-fluoropyridin-2-one?
3-butan-2-yl-1-(2,2-difluoroethyl)-5-fluoropyridin-2-one has a molecular weight of 233.23 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-(2,2-difluoroethyl)-5-fluoropyridin-2-one is sourced from PubChem (CID 178099450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).