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

C13H6F5N3O2 — CID 11198319

IUPAC2,5-difluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(F)c(C#N)cc2F)c1=O
InChIInChI=1S/C13H6F5N3O2/c1-20-10(13(16,17)18)4-11(22)21(12(20)23)9-3-7(14)6(5-19)2-8(9)15/h2-4H,1H3
InChIKeyVBILZXMWDHVDPU-UHFFFAOYSA-N
MW331.20 g/mol
LogP1.70
Rot. Bonds1

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

2,5-difluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile (PubChem CID 11198319) has the molecular formula C13H6F5N3O2 and a molecular weight of 331.20 g/mol. Its IUPAC name is 2,5-difluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2,5-difluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
PubChem CID11198319
Molecular FormulaC13H6F5N3O2
Molecular Weight331.20 g/mol
Exact Mass331.04
IUPAC Name2,5-difluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(F)c(C#N)cc2F)c1=O
InChIInChI=1S/C13H6F5N3O2/c1-20-10(13(16,17)18)4-11(22)21(12(20)23)9-3-7(14)6(5-19)2-8(9)15/h2-4H,1H3
InChIKeyVBILZXMWDHVDPU-UHFFFAOYSA-N
XLogP1.70
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The IUPAC name of 2,5-difluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile (CID 11198319) is 2,5-difluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile.
What is the SMILES notation for 2,5-difluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The canonical SMILES for 2,5-difluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(F)c(C#N)cc2F)c1=O.
What is the InChIKey of 2,5-difluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The InChIKey is VBILZXMWDHVDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F5N3O2/c1-20-10(13(16,17)18)4-11(22)21(12(20)23)9-3-7(14)6(5-19)2-8(9)15/h2-4H,1H3.
What are the key properties of 2,5-difluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
2,5-difluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile has a molecular weight of 331.20 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile is sourced from PubChem (CID 11198319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).