2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1H-pyrimidin-6-one

C8H4F8N2O — CID 135485181

IUPAC2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C8H4F8N2O/c1-2-17-4(6(9,10)8(14,15)16)3(5(19)18-2)7(11,12)13/h1H3,(H,17,18,19)
InChIKeyHKSUCMKVRZEKEO-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.75
Rot. Bonds1

About 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1H-pyrimidin-6-one

2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135485181) has the molecular formula C8H4F8N2O and a molecular weight of 296.12 g/mol. Its IUPAC name is 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135485181
Molecular FormulaC8H4F8N2O
Molecular Weight296.12 g/mol
Exact Mass296.02
IUPAC Name2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C8H4F8N2O/c1-2-17-4(6(9,10)8(14,15)16)3(5(19)18-2)7(11,12)13/h1H3,(H,17,18,19)
InChIKeyHKSUCMKVRZEKEO-UHFFFAOYSA-N
XLogP2.75
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.75
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 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135485181) is 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1H-pyrimidin-6-one is Cc1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is HKSUCMKVRZEKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F8N2O/c1-2-17-4(6(9,10)8(14,15)16)3(5(19)18-2)7(11,12)13/h1H3,(H,17,18,19).
What are the key properties of 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1H-pyrimidin-6-one?
2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 296.12 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135485181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).