4-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]benzonitrile

C14H8F3N3O — CID 5378353

IUPAC4-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]benzonitrile
SMILESN#Cc1ccc(/C=C/c2cc(C(F)(F)F)[nH]c(=O)n2)cc1
InChIInChI=1S/C14H8F3N3O/c15-14(16,17)12-7-11(19-13(21)20-12)6-5-9-1-3-10(8-18)4-2-9/h1-7H,(H,19,20,21)/b6-5+
InChIKeyJYEXIBGWGFRNJR-AATRIKPKSA-N
MW291.23 g/mol
LogP2.83
Rot. Bonds2

About 4-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]benzonitrile

4-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]benzonitrile (PubChem CID 5378353) has the molecular formula C14H8F3N3O and a molecular weight of 291.23 g/mol. Its IUPAC name is 4-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]benzonitrile
PubChem CID5378353
Molecular FormulaC14H8F3N3O
Molecular Weight291.23 g/mol
Exact Mass291.06
IUPAC Name4-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]benzonitrile
SMILESN#Cc1ccc(/C=C/c2cc(C(F)(F)F)[nH]c(=O)n2)cc1
InChIInChI=1S/C14H8F3N3O/c15-14(16,17)12-7-11(19-13(21)20-12)6-5-9-1-3-10(8-18)4-2-9/h1-7H,(H,19,20,21)/b6-5+
InChIKeyJYEXIBGWGFRNJR-AATRIKPKSA-N
XLogP2.83
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]benzonitrile?
The IUPAC name of 4-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]benzonitrile (CID 5378353) is 4-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]benzonitrile is N#Cc1ccc(/C=C/c2cc(C(F)(F)F)[nH]c(=O)n2)cc1.
What is the InChIKey of 4-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]benzonitrile?
The InChIKey is JYEXIBGWGFRNJR-AATRIKPKSA-N. The full InChI is InChI=1S/C14H8F3N3O/c15-14(16,17)12-7-11(19-13(21)20-12)6-5-9-1-3-10(8-18)4-2-9/h1-7H,(H,19,20,21)/b6-5+.
What are the key properties of 4-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]benzonitrile?
4-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]benzonitrile has a molecular weight of 291.23 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]benzonitrile is sourced from PubChem (CID 5378353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).