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

C13H7F4N3O2 — CID 19039296

IUPAC3-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc(C#N)cc2F)c1=O
InChIInChI=1S/C13H7F4N3O2/c1-19-10(13(15,16)17)5-11(21)20(12(19)22)9-3-2-7(6-18)4-8(9)14/h2-5H,1H3
InChIKeyOJXOWIBIUNUAMO-UHFFFAOYSA-N
MW313.21 g/mol
LogP1.57
Rot. Bonds1

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

3-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile (PubChem CID 19039296) has the molecular formula C13H7F4N3O2 and a molecular weight of 313.21 g/mol. Its IUPAC name is 3-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
PubChem CID19039296
Molecular FormulaC13H7F4N3O2
Molecular Weight313.21 g/mol
Exact Mass313.05
IUPAC Name3-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc(C#N)cc2F)c1=O
InChIInChI=1S/C13H7F4N3O2/c1-19-10(13(15,16)17)5-11(21)20(12(19)22)9-3-2-7(6-18)4-8(9)14/h2-5H,1H3
InChIKeyOJXOWIBIUNUAMO-UHFFFAOYSA-N
XLogP1.57
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile (CID 19039296) is 3-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile is Cn1c(C(F)(F)F)cc(=O)n(-c2ccc(C#N)cc2F)c1=O.
What is the InChIKey of 3-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The InChIKey is OJXOWIBIUNUAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F4N3O2/c1-19-10(13(15,16)17)5-11(21)20(12(19)22)9-3-2-7(6-18)4-8(9)14/h2-5H,1H3.
What are the key properties of 3-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
3-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile has a molecular weight of 313.21 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile is sourced from PubChem (CID 19039296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).