3-fluoro-2-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-5-(trifluoromethyl)benzonitrile

C14H4F9N3O — CID 19819655

IUPAC3-fluoro-2-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)cc(F)c1-n1cnc(C(F)(F)C(F)(F)F)cc1=O
InChIInChI=1S/C14H4F9N3O/c15-8-2-7(13(18,19)20)1-6(4-24)11(8)26-5-25-9(3-10(26)27)12(16,17)14(21,22)23/h1-3,5H
InChIKeyRGXYRACFUQCPGT-UHFFFAOYSA-N
MW401.19 g/mol
LogP3.92
Rot. Bonds2

About 3-fluoro-2-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-5-(trifluoromethyl)benzonitrile

3-fluoro-2-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-5-(trifluoromethyl)benzonitrile (PubChem CID 19819655) has the molecular formula C14H4F9N3O and a molecular weight of 401.19 g/mol. Its IUPAC name is 3-fluoro-2-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-5-(trifluoromethyl)benzonitrile
PubChem CID19819655
Molecular FormulaC14H4F9N3O
Molecular Weight401.19 g/mol
Exact Mass401.02
IUPAC Name3-fluoro-2-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)cc(F)c1-n1cnc(C(F)(F)C(F)(F)F)cc1=O
InChIInChI=1S/C14H4F9N3O/c15-8-2-7(13(18,19)20)1-6(4-24)11(8)26-5-25-9(3-10(26)27)12(16,17)14(21,22)23/h1-3,5H
InChIKeyRGXYRACFUQCPGT-UHFFFAOYSA-N
XLogP3.92
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.19
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2,6-dibromo-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one
CID 150532651
3-bromo-2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-(trifluoromethoxy)benzonitrile
CID 19779375
3-chloro-2-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-5-(trifluoromethyl)benzonitrile
CID 151133438
5-chloro-3-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 151815045
3-(4-amino-2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-4-one
CID 103596154
1-[2-cyano-4-(trifluoromethyl)phenyl]imidazole-4,5-dicarbonitrile
CID 115944700
1-[3,5-bis(trifluoromethyl)-2-pyridinyl]-2-oxo-5-(trifluoromethyl)pyridine-3-carbonitrile
CID 12056386
3-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 103596184
1-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79876235
[3-[2-cyano-4-(trifluoromethyl)phenyl]-5-methylimidazol-4-yl]methyl-trimethylazanium
CID 87441371
bis[2,6-difluoro-4-(trifluoromethyl)phenyl]diazene
CID 11406632
4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-(fluoromethyl)pyrazole-3-carbonitrile
CID 87443892

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-fluoro-2-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-5-(trifluoromethyl)benzonitrile (CID 19819655) is 3-fluoro-2-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-fluoro-2-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-fluoro-2-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)cc(F)c1-n1cnc(C(F)(F)C(F)(F)F)cc1=O.
What is the InChIKey of 3-fluoro-2-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is RGXYRACFUQCPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4F9N3O/c15-8-2-7(13(18,19)20)1-6(4-24)11(8)26-5-25-9(3-10(26)27)12(16,17)14(21,22)23/h1-3,5H.
What are the key properties of 3-fluoro-2-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-5-(trifluoromethyl)benzonitrile?
3-fluoro-2-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 401.19 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 19819655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).