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

C13H7F4N3O2 — CID 11483794

IUPAC4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-methylbenzonitrile
SMILESCc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1C#N
InChIInChI=1S/C13H7F4N3O2/c1-6-2-9(8(14)3-7(6)5-18)20-11(21)4-10(13(15,16)17)19-12(20)22/h2-4H,1H3,(H,19,22)
InChIKeyQLLGEXKWHISCMW-UHFFFAOYSA-N
MW313.21 g/mol
LogP1.86
Rot. Bonds1

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

4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-methylbenzonitrile (PubChem CID 11483794) has the molecular formula C13H7F4N3O2 and a molecular weight of 313.21 g/mol. Its IUPAC name is 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-methylbenzonitrile
PubChem CID11483794
Molecular FormulaC13H7F4N3O2
Molecular Weight313.21 g/mol
Exact Mass313.05
IUPAC Name4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-methylbenzonitrile
SMILESCc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1C#N
InChIInChI=1S/C13H7F4N3O2/c1-6-2-9(8(14)3-7(6)5-18)20-11(21)4-10(13(15,16)17)19-12(20)22/h2-4H,1H3,(H,19,22)
InChIKeyQLLGEXKWHISCMW-UHFFFAOYSA-N
XLogP1.86
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-methylbenzonitrile?
The IUPAC name of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-methylbenzonitrile (CID 11483794) is 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-methylbenzonitrile.
What is the SMILES notation for 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-methylbenzonitrile?
The canonical SMILES for 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-methylbenzonitrile is Cc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1C#N.
What is the InChIKey of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-methylbenzonitrile?
The InChIKey is QLLGEXKWHISCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F4N3O2/c1-6-2-9(8(14)3-7(6)5-18)20-11(21)4-10(13(15,16)17)19-12(20)22/h2-4H,1H3,(H,19,22).
What are the key properties of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-methylbenzonitrile?
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-methylbenzonitrile has a molecular weight of 313.21 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-methylbenzonitrile is sourced from PubChem (CID 11483794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).