5-fluoro-4-hydroxy-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one

C8H8F4N2O2 — CID 129197969

IUPAC5-fluoro-4-hydroxy-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCCC(F)(F)F)nc(O)c1F
InChIInChI=1S/C8H8F4N2O2/c9-5-6(15)13-4(14-7(5)16)2-1-3-8(10,11)12/h1-3H2,(H2,13,14,15,16)
InChIKeyZGJCJTOHIVSXEK-UHFFFAOYSA-N
MW240.16 g/mol
LogP1.50
Rot. Bonds3

About 5-fluoro-4-hydroxy-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one

5-fluoro-4-hydroxy-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one (PubChem CID 129197969) has the molecular formula C8H8F4N2O2 and a molecular weight of 240.16 g/mol. Its IUPAC name is 5-fluoro-4-hydroxy-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-fluoro-4-hydroxy-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one
PubChem CID129197969
Molecular FormulaC8H8F4N2O2
Molecular Weight240.16 g/mol
Exact Mass240.05
IUPAC Name5-fluoro-4-hydroxy-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCCC(F)(F)F)nc(O)c1F
InChIInChI=1S/C8H8F4N2O2/c9-5-6(15)13-4(14-7(5)16)2-1-3-8(10,11)12/h1-3H2,(H2,13,14,15,16)
InChIKeyZGJCJTOHIVSXEK-UHFFFAOYSA-N
XLogP1.50
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.16
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-hydroxy-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-fluoro-4-hydroxy-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one (CID 129197969) is 5-fluoro-4-hydroxy-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-fluoro-4-hydroxy-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-fluoro-4-hydroxy-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one is O=c1[nH]c(CCCC(F)(F)F)nc(O)c1F.
What is the InChIKey of 5-fluoro-4-hydroxy-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one?
The InChIKey is ZGJCJTOHIVSXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F4N2O2/c9-5-6(15)13-4(14-7(5)16)2-1-3-8(10,11)12/h1-3H2,(H2,13,14,15,16).
What are the key properties of 5-fluoro-4-hydroxy-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one?
5-fluoro-4-hydroxy-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one has a molecular weight of 240.16 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-hydroxy-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 129197969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).