2,4,5-trifluoro-6-(1-imidazolidin-2-ylidene-2-oxo-2-phenylethyl)benzene-1,3-dicarbonitrile

C19H11F3N4O — CID 46225276

IUPAC2,4,5-trifluoro-6-(1-imidazolidin-2-ylidene-2-oxo-2-phenylethyl)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(F)c(F)c(C(C(=O)c2ccccc2)=C2NCCN2)c(C#N)c1F
InChIInChI=1S/C19H11F3N4O/c20-15-11(8-23)13(17(22)16(21)12(15)9-24)14(19-25-6-7-26-19)18(27)10-4-2-1-3-5-10/h1-5,25-26H,6-7H2
InChIKeyUSRSTXBTWFWHSP-UHFFFAOYSA-N
MW368.32 g/mol
LogP2.59
Rot. Bonds3

About 2,4,5-trifluoro-6-(1-imidazolidin-2-ylidene-2-oxo-2-phenylethyl)benzene-1,3-dicarbonitrile

2,4,5-trifluoro-6-(1-imidazolidin-2-ylidene-2-oxo-2-phenylethyl)benzene-1,3-dicarbonitrile (PubChem CID 46225276) has the molecular formula C19H11F3N4O and a molecular weight of 368.32 g/mol. Its IUPAC name is 2,4,5-trifluoro-6-(1-imidazolidin-2-ylidene-2-oxo-2-phenylethyl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2,4,5-trifluoro-6-(1-imidazolidin-2-ylidene-2-oxo-2-phenylethyl)benzene-1,3-dicarbonitrile
PubChem CID46225276
Molecular FormulaC19H11F3N4O
Molecular Weight368.32 g/mol
Exact Mass368.09
IUPAC Name2,4,5-trifluoro-6-(1-imidazolidin-2-ylidene-2-oxo-2-phenylethyl)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(F)c(F)c(C(C(=O)c2ccccc2)=C2NCCN2)c(C#N)c1F
InChIInChI=1S/C19H11F3N4O/c20-15-11(8-23)13(17(22)16(21)12(15)9-24)14(19-25-6-7-26-19)18(27)10-4-2-1-3-5-10/h1-5,25-26H,6-7H2
InChIKeyUSRSTXBTWFWHSP-UHFFFAOYSA-N
XLogP2.59
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 52.59
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-oxo-2-phenylethyl)benzene-1,3-dicarbonitrile?
The IUPAC name of 2,4,5-trifluoro-6-(1-imidazolidin-2-ylidene-2-oxo-2-phenylethyl)benzene-1,3-dicarbonitrile (CID 46225276) is 2,4,5-trifluoro-6-(1-imidazolidin-2-ylidene-2-oxo-2-phenylethyl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2,4,5-trifluoro-6-(1-imidazolidin-2-ylidene-2-oxo-2-phenylethyl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2,4,5-trifluoro-6-(1-imidazolidin-2-ylidene-2-oxo-2-phenylethyl)benzene-1,3-dicarbonitrile is N#Cc1c(F)c(F)c(C(C(=O)c2ccccc2)=C2NCCN2)c(C#N)c1F.
What is the InChIKey of 2,4,5-trifluoro-6-(1-imidazolidin-2-ylidene-2-oxo-2-phenylethyl)benzene-1,3-dicarbonitrile?
The InChIKey is USRSTXBTWFWHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N4O/c20-15-11(8-23)13(17(22)16(21)12(15)9-24)14(19-25-6-7-26-19)18(27)10-4-2-1-3-5-10/h1-5,25-26H,6-7H2.
What are the key properties of 2,4,5-trifluoro-6-(1-imidazolidin-2-ylidene-2-oxo-2-phenylethyl)benzene-1,3-dicarbonitrile?
2,4,5-trifluoro-6-(1-imidazolidin-2-ylidene-2-oxo-2-phenylethyl)benzene-1,3-dicarbonitrile has a molecular weight of 368.32 g/mol, XLogP of 2.59, 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-oxo-2-phenylethyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 46225276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).