4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-phenyl-1H-pyrimidin-6-one

C18H7F17N2O — CID 136852891

IUPAC4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(-c2ccccc2)[nH]1
InChIInChI=1S/C18H7F17N2O/c19-11(20,8-6-9(38)37-10(36-8)7-4-2-1-3-5-7)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h1-6H,(H,36,37,38)
InChIKeyKQBHOBBUFLANNC-UHFFFAOYSA-N
MW590.23 g/mol
LogP6.90
Rot. Bonds8

About 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-phenyl-1H-pyrimidin-6-one

4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-phenyl-1H-pyrimidin-6-one (PubChem CID 136852891) has the molecular formula C18H7F17N2O and a molecular weight of 590.23 g/mol. Its IUPAC name is 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-phenyl-1H-pyrimidin-6-one
PubChem CID136852891
Molecular FormulaC18H7F17N2O
Molecular Weight590.23 g/mol
Exact Mass590.03
IUPAC Name4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(-c2ccccc2)[nH]1
InChIInChI=1S/C18H7F17N2O/c19-11(20,8-6-9(38)37-10(36-8)7-4-2-1-3-5-7)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h1-6H,(H,36,37,38)
InChIKeyKQBHOBBUFLANNC-UHFFFAOYSA-N
XLogP6.90
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.23
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-phenyl-1H-pyrimidin-6-one (CID 136852891) is 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-phenyl-1H-pyrimidin-6-one is O=c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(-c2ccccc2)[nH]1.
What is the InChIKey of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-phenyl-1H-pyrimidin-6-one?
The InChIKey is KQBHOBBUFLANNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H7F17N2O/c19-11(20,8-6-9(38)37-10(36-8)7-4-2-1-3-5-7)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h1-6H,(H,36,37,38).
What are the key properties of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-phenyl-1H-pyrimidin-6-one?
4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-phenyl-1H-pyrimidin-6-one has a molecular weight of 590.23 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136852891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).