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

C8H5F7N2O2 — CID 146231679

IUPAC4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1H-pyrimidin-6-one
SMILESO=c1cc(OCC(F)(F)C(F)(F)C(F)(F)F)nc[nH]1
InChIInChI=1S/C8H5F7N2O2/c9-6(10,7(11,12)8(13,14)15)2-19-5-1-4(18)16-3-17-5/h1,3H,2H2,(H,16,17,18)
InChIKeyGCFWBVPLHDOYNQ-UHFFFAOYSA-N
MW294.13 g/mol
LogP1.98
Rot. Bonds4

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

4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1H-pyrimidin-6-one (PubChem CID 146231679) has the molecular formula C8H5F7N2O2 and a molecular weight of 294.13 g/mol. Its IUPAC name is 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1H-pyrimidin-6-one
PubChem CID146231679
Molecular FormulaC8H5F7N2O2
Molecular Weight294.13 g/mol
Exact Mass294.02
IUPAC Name4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1H-pyrimidin-6-one
SMILESO=c1cc(OCC(F)(F)C(F)(F)C(F)(F)F)nc[nH]1
InChIInChI=1S/C8H5F7N2O2/c9-6(10,7(11,12)8(13,14)15)2-19-5-1-4(18)16-3-17-5/h1,3H,2H2,(H,16,17,18)
InChIKeyGCFWBVPLHDOYNQ-UHFFFAOYSA-N
XLogP1.98
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.13
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1H-pyrimidin-6-one (CID 146231679) is 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1H-pyrimidin-6-one is O=c1cc(OCC(F)(F)C(F)(F)C(F)(F)F)nc[nH]1.
What is the InChIKey of 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1H-pyrimidin-6-one?
The InChIKey is GCFWBVPLHDOYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F7N2O2/c9-6(10,7(11,12)8(13,14)15)2-19-5-1-4(18)16-3-17-5/h1,3H,2H2,(H,16,17,18).
What are the key properties of 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1H-pyrimidin-6-one?
4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1H-pyrimidin-6-one has a molecular weight of 294.13 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 146231679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).