4-(2,2,3,4,4,4-hexafluorobutoxy)-1H-pyrimidin-6-one

C8H6F6N2O2 — CID 146231682

IUPAC4-(2,2,3,4,4,4-hexafluorobutoxy)-1H-pyrimidin-6-one
SMILESO=c1cc(OCC(F)(F)C(F)C(F)(F)F)nc[nH]1
InChIInChI=1S/C8H6F6N2O2/c9-6(8(12,13)14)7(10,11)2-18-5-1-4(17)15-3-16-5/h1,3,6H,2H2,(H,15,16,17)
InChIKeyINLMLWJTGAVWSB-UHFFFAOYSA-N
MW276.14 g/mol
LogP1.68
Rot. Bonds4

About 4-(2,2,3,4,4,4-hexafluorobutoxy)-1H-pyrimidin-6-one

4-(2,2,3,4,4,4-hexafluorobutoxy)-1H-pyrimidin-6-one (PubChem CID 146231682) has the molecular formula C8H6F6N2O2 and a molecular weight of 276.14 g/mol. Its IUPAC name is 4-(2,2,3,4,4,4-hexafluorobutoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,2,3,4,4,4-hexafluorobutoxy)-1H-pyrimidin-6-one
PubChem CID146231682
Molecular FormulaC8H6F6N2O2
Molecular Weight276.14 g/mol
Exact Mass276.03
IUPAC Name4-(2,2,3,4,4,4-hexafluorobutoxy)-1H-pyrimidin-6-one
SMILESO=c1cc(OCC(F)(F)C(F)C(F)(F)F)nc[nH]1
InChIInChI=1S/C8H6F6N2O2/c9-6(8(12,13)14)7(10,11)2-18-5-1-4(17)15-3-16-5/h1,3,6H,2H2,(H,15,16,17)
InChIKeyINLMLWJTGAVWSB-UHFFFAOYSA-N
XLogP1.68
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.14
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,3,4,4,4-hexafluorobutoxy)-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,2,3,4,4,4-hexafluorobutoxy)-1H-pyrimidin-6-one (CID 146231682) is 4-(2,2,3,4,4,4-hexafluorobutoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,2,3,4,4,4-hexafluorobutoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,2,3,4,4,4-hexafluorobutoxy)-1H-pyrimidin-6-one is O=c1cc(OCC(F)(F)C(F)C(F)(F)F)nc[nH]1.
What is the InChIKey of 4-(2,2,3,4,4,4-hexafluorobutoxy)-1H-pyrimidin-6-one?
The InChIKey is INLMLWJTGAVWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F6N2O2/c9-6(8(12,13)14)7(10,11)2-18-5-1-4(17)15-3-16-5/h1,3,6H,2H2,(H,15,16,17).
What are the key properties of 4-(2,2,3,4,4,4-hexafluorobutoxy)-1H-pyrimidin-6-one?
4-(2,2,3,4,4,4-hexafluorobutoxy)-1H-pyrimidin-6-one has a molecular weight of 276.14 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,4,4,4-hexafluorobutoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 146231682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).