3-(1,1-difluoroethyl)pyrimidin-4-one

C6H6F2N2O — CID 174957255

IUPAC3-(1,1-difluoroethyl)pyrimidin-4-one
SMILESCC(F)(F)n1cnccc1=O
InChIInChI=1S/C6H6F2N2O/c1-6(7,8)10-4-9-3-2-5(10)11/h2-4H,1H3
InChIKeyHDRWVDFWWQIEHD-UHFFFAOYSA-N
MW160.12 g/mol
LogP0.81
Rot. Bonds1

About 3-(1,1-difluoroethyl)pyrimidin-4-one

3-(1,1-difluoroethyl)pyrimidin-4-one (PubChem CID 174957255) has the molecular formula C6H6F2N2O and a molecular weight of 160.12 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)pyrimidin-4-one
PubChem CID174957255
Molecular FormulaC6H6F2N2O
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Name3-(1,1-difluoroethyl)pyrimidin-4-one
SMILESCC(F)(F)n1cnccc1=O
InChIInChI=1S/C6H6F2N2O/c1-6(7,8)10-4-9-3-2-5(10)11/h2-4H,1H3
InChIKeyHDRWVDFWWQIEHD-UHFFFAOYSA-N
XLogP0.81
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)pyrimidin-4-one?
The IUPAC name of 3-(1,1-difluoroethyl)pyrimidin-4-one (CID 174957255) is 3-(1,1-difluoroethyl)pyrimidin-4-one.
What is the SMILES notation for 3-(1,1-difluoroethyl)pyrimidin-4-one?
The canonical SMILES for 3-(1,1-difluoroethyl)pyrimidin-4-one is CC(F)(F)n1cnccc1=O.
What is the InChIKey of 3-(1,1-difluoroethyl)pyrimidin-4-one?
The InChIKey is HDRWVDFWWQIEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2O/c1-6(7,8)10-4-9-3-2-5(10)11/h2-4H,1H3.
What are the key properties of 3-(1,1-difluoroethyl)pyrimidin-4-one?
3-(1,1-difluoroethyl)pyrimidin-4-one has a molecular weight of 160.12 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)pyrimidin-4-one is sourced from PubChem (CID 174957255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).