3-(4,4,4-trifluorobutyl)pyrimidin-4-one

C8H9F3N2O — CID 116622742

IUPAC3-(4,4,4-trifluorobutyl)pyrimidin-4-one
SMILESO=c1ccncn1CCCC(F)(F)F
InChIInChI=1S/C8H9F3N2O/c9-8(10,11)3-1-5-13-6-12-4-2-7(13)14/h2,4,6H,1,3,5H2
InChIKeyNRGXVOJXERSJSJ-UHFFFAOYSA-N
MW206.17 g/mol
LogP1.59
Rot. Bonds3

About 3-(4,4,4-trifluorobutyl)pyrimidin-4-one

3-(4,4,4-trifluorobutyl)pyrimidin-4-one (PubChem CID 116622742) has the molecular formula C8H9F3N2O and a molecular weight of 206.17 g/mol. Its IUPAC name is 3-(4,4,4-trifluorobutyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(4,4,4-trifluorobutyl)pyrimidin-4-one
PubChem CID116622742
Molecular FormulaC8H9F3N2O
Molecular Weight206.17 g/mol
Exact Mass206.07
IUPAC Name3-(4,4,4-trifluorobutyl)pyrimidin-4-one
SMILESO=c1ccncn1CCCC(F)(F)F
InChIInChI=1S/C8H9F3N2O/c9-8(10,11)3-1-5-13-6-12-4-2-7(13)14/h2,4,6H,1,3,5H2
InChIKeyNRGXVOJXERSJSJ-UHFFFAOYSA-N
XLogP1.59
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The IUPAC name of 3-(4,4,4-trifluorobutyl)pyrimidin-4-one (CID 116622742) is 3-(4,4,4-trifluorobutyl)pyrimidin-4-one.
What is the SMILES notation for 3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The canonical SMILES for 3-(4,4,4-trifluorobutyl)pyrimidin-4-one is O=c1ccncn1CCCC(F)(F)F.
What is the InChIKey of 3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The InChIKey is NRGXVOJXERSJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O/c9-8(10,11)3-1-5-13-6-12-4-2-7(13)14/h2,4,6H,1,3,5H2.
What are the key properties of 3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
3-(4,4,4-trifluorobutyl)pyrimidin-4-one has a molecular weight of 206.17 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,4-trifluorobutyl)pyrimidin-4-one is sourced from PubChem (CID 116622742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).