2,4,5-trifluoro-6-[1-imidazolidin-2-ylidene-2-(4-methylphenyl)-2-oxoethyl]benzene-1,3-dicarbonitrile

C20H13F3N4O — CID 46224710

IUPAC2,4,5-trifluoro-6-[1-imidazolidin-2-ylidene-2-(4-methylphenyl)-2-oxoethyl]benzene-1,3-dicarbonitrile
SMILESCc1ccc(C(=O)C(=C2NCCN2)c2c(F)c(F)c(C#N)c(F)c2C#N)cc1
InChIInChI=1S/C20H13F3N4O/c1-10-2-4-11(5-3-10)19(28)15(20-26-6-7-27-20)14-12(8-24)16(21)13(9-25)17(22)18(14)23/h2-5,26-27H,6-7H2,1H3
InChIKeyLNVSITXGPRZEMQ-UHFFFAOYSA-N
MW382.35 g/mol
LogP2.90
Rot. Bonds3

About 2,4,5-trifluoro-6-[1-imidazolidin-2-ylidene-2-(4-methylphenyl)-2-oxoethyl]benzene-1,3-dicarbonitrile

2,4,5-trifluoro-6-[1-imidazolidin-2-ylidene-2-(4-methylphenyl)-2-oxoethyl]benzene-1,3-dicarbonitrile (PubChem CID 46224710) has the molecular formula C20H13F3N4O and a molecular weight of 382.35 g/mol. Its IUPAC name is 2,4,5-trifluoro-6-[1-imidazolidin-2-ylidene-2-(4-methylphenyl)-2-oxoethyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2,4,5-trifluoro-6-[1-imidazolidin-2-ylidene-2-(4-methylphenyl)-2-oxoethyl]benzene-1,3-dicarbonitrile
PubChem CID46224710
Molecular FormulaC20H13F3N4O
Molecular Weight382.35 g/mol
Exact Mass382.10
IUPAC Name2,4,5-trifluoro-6-[1-imidazolidin-2-ylidene-2-(4-methylphenyl)-2-oxoethyl]benzene-1,3-dicarbonitrile
SMILESCc1ccc(C(=O)C(=C2NCCN2)c2c(F)c(F)c(C#N)c(F)c2C#N)cc1
InChIInChI=1S/C20H13F3N4O/c1-10-2-4-11(5-3-10)19(28)15(20-26-6-7-27-20)14-12(8-24)16(21)13(9-25)17(22)18(14)23/h2-5,26-27H,6-7H2,1H3
InChIKeyLNVSITXGPRZEMQ-UHFFFAOYSA-N
XLogP2.90
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluoro-6-[1-imidazolidin-2-ylidene-2-(4-methylphenyl)-2-oxoethyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2,4,5-trifluoro-6-[1-imidazolidin-2-ylidene-2-(4-methylphenyl)-2-oxoethyl]benzene-1,3-dicarbonitrile (CID 46224710) is 2,4,5-trifluoro-6-[1-imidazolidin-2-ylidene-2-(4-methylphenyl)-2-oxoethyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2,4,5-trifluoro-6-[1-imidazolidin-2-ylidene-2-(4-methylphenyl)-2-oxoethyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2,4,5-trifluoro-6-[1-imidazolidin-2-ylidene-2-(4-methylphenyl)-2-oxoethyl]benzene-1,3-dicarbonitrile is Cc1ccc(C(=O)C(=C2NCCN2)c2c(F)c(F)c(C#N)c(F)c2C#N)cc1.
What is the InChIKey of 2,4,5-trifluoro-6-[1-imidazolidin-2-ylidene-2-(4-methylphenyl)-2-oxoethyl]benzene-1,3-dicarbonitrile?
The InChIKey is LNVSITXGPRZEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O/c1-10-2-4-11(5-3-10)19(28)15(20-26-6-7-27-20)14-12(8-24)16(21)13(9-25)17(22)18(14)23/h2-5,26-27H,6-7H2,1H3.
What are the key properties of 2,4,5-trifluoro-6-[1-imidazolidin-2-ylidene-2-(4-methylphenyl)-2-oxoethyl]benzene-1,3-dicarbonitrile?
2,4,5-trifluoro-6-[1-imidazolidin-2-ylidene-2-(4-methylphenyl)-2-oxoethyl]benzene-1,3-dicarbonitrile has a molecular weight of 382.35 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluoro-6-[1-imidazolidin-2-ylidene-2-(4-methylphenyl)-2-oxoethyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 46224710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).