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

C14H9F4N3O2 — CID 22251784

IUPAC5-fluoro-2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
SMILESCc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C14H9F4N3O2/c1-7-3-10(9(15)4-8(7)6-19)21-12(22)5-11(14(16,17)18)20(2)13(21)23/h3-5H,1-2H3
InChIKeyLXGKAUXLSTZQAM-UHFFFAOYSA-N
MW327.24 g/mol
LogP1.87
Rot. Bonds1

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

5-fluoro-2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile (PubChem CID 22251784) has the molecular formula C14H9F4N3O2 and a molecular weight of 327.24 g/mol. Its IUPAC name is 5-fluoro-2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
PubChem CID22251784
Molecular FormulaC14H9F4N3O2
Molecular Weight327.24 g/mol
Exact Mass327.06
IUPAC Name5-fluoro-2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
SMILESCc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C14H9F4N3O2/c1-7-3-10(9(15)4-8(7)6-19)21-12(22)5-11(14(16,17)18)20(2)13(21)23/h3-5H,1-2H3
InChIKeyLXGKAUXLSTZQAM-UHFFFAOYSA-N
XLogP1.87
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The IUPAC name of 5-fluoro-2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile (CID 22251784) is 5-fluoro-2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The canonical SMILES for 5-fluoro-2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile is Cc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The InChIKey is LXGKAUXLSTZQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4N3O2/c1-7-3-10(9(15)4-8(7)6-19)21-12(22)5-11(14(16,17)18)20(2)13(21)23/h3-5H,1-2H3.
What are the key properties of 5-fluoro-2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
5-fluoro-2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile has a molecular weight of 327.24 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile is sourced from PubChem (CID 22251784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).