4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-1H-pyrimidin-6-one

C12H7F5N2O — CID 136852889

IUPAC4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)C(F)(F)F)nc(-c2ccccc2)[nH]1
InChIInChI=1S/C12H7F5N2O/c13-11(14,12(15,16)17)8-6-9(20)19-10(18-8)7-4-2-1-3-5-7/h1-6H,(H,18,19,20)
InChIKeyLAZAJHCBWRQWRE-UHFFFAOYSA-N
MW290.19 g/mol
LogP3.09
Rot. Bonds2

About 4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-1H-pyrimidin-6-one

4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-1H-pyrimidin-6-one (PubChem CID 136852889) has the molecular formula C12H7F5N2O and a molecular weight of 290.19 g/mol. Its IUPAC name is 4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-1H-pyrimidin-6-one
PubChem CID136852889
Molecular FormulaC12H7F5N2O
Molecular Weight290.19 g/mol
Exact Mass290.05
IUPAC Name4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)C(F)(F)F)nc(-c2ccccc2)[nH]1
InChIInChI=1S/C12H7F5N2O/c13-11(14,12(15,16)17)8-6-9(20)19-10(18-8)7-4-2-1-3-5-7/h1-6H,(H,18,19,20)
InChIKeyLAZAJHCBWRQWRE-UHFFFAOYSA-N
XLogP3.09
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 53.09
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-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-1H-pyrimidin-6-one (CID 136852889) is 4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-1H-pyrimidin-6-one is O=c1cc(C(F)(F)C(F)(F)F)nc(-c2ccccc2)[nH]1.
What is the InChIKey of 4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-1H-pyrimidin-6-one?
The InChIKey is LAZAJHCBWRQWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F5N2O/c13-11(14,12(15,16)17)8-6-9(20)19-10(18-8)7-4-2-1-3-5-7/h1-6H,(H,18,19,20).
What are the key properties of 4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-1H-pyrimidin-6-one?
4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-1H-pyrimidin-6-one has a molecular weight of 290.19 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136852889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).