2-(2-chloro-6-fluorophenyl)-5-[(3E)-hexa-1,3,5-trien-3-yl]-1H-imidazole-4-carbonitrile

C16H11ClFN3 — CID 91354782

IUPAC2-(2-chloro-6-fluorophenyl)-5-[(3E)-hexa-1,3,5-trien-3-yl]-1H-imidazole-4-carbonitrile
SMILESC=C/C=C(\C=C)c1[nH]c(-c2c(F)cccc2Cl)nc1C#N
InChIInChI=1S/C16H11ClFN3/c1-3-6-10(4-2)15-13(9-19)20-16(21-15)14-11(17)7-5-8-12(14)18/h3-8H,1-2H2,(H,20,21)/b10-6+
InChIKeyGMXLOEZTEDOJSD-UXBLZVDNSA-N
MW299.74 g/mol
LogP4.50
Rot. Bonds4

About 2-(2-chloro-6-fluorophenyl)-5-[(3E)-hexa-1,3,5-trien-3-yl]-1H-imidazole-4-carbonitrile

2-(2-chloro-6-fluorophenyl)-5-[(3E)-hexa-1,3,5-trien-3-yl]-1H-imidazole-4-carbonitrile (PubChem CID 91354782) has the molecular formula C16H11ClFN3 and a molecular weight of 299.74 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-5-[(3E)-hexa-1,3,5-trien-3-yl]-1H-imidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-5-[(3E)-hexa-1,3,5-trien-3-yl]-1H-imidazole-4-carbonitrile
PubChem CID91354782
Molecular FormulaC16H11ClFN3
Molecular Weight299.74 g/mol
Exact Mass299.06
IUPAC Name2-(2-chloro-6-fluorophenyl)-5-[(3E)-hexa-1,3,5-trien-3-yl]-1H-imidazole-4-carbonitrile
SMILESC=C/C=C(\C=C)c1[nH]c(-c2c(F)cccc2Cl)nc1C#N
InChIInChI=1S/C16H11ClFN3/c1-3-6-10(4-2)15-13(9-19)20-16(21-15)14-11(17)7-5-8-12(14)18/h3-8H,1-2H2,(H,20,21)/b10-6+
InChIKeyGMXLOEZTEDOJSD-UXBLZVDNSA-N
XLogP4.50
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.74
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-5-(4-methylphenyl)-1H-imidazole-2-carbonitrile
CID 10910992
2-(4-Chlorophenyl)-4,5-diphenylimidazole
CID 794727
3-[(2,6-dichlorophenyl)methyl]-8-(4-fluorophenyl)-7H-purin-6-imine
CID 138740710
3-[(2,6-dichlorophenyl)methyl]-8-(3-fluorophenyl)-7H-purin-6-imine
CID 139309008
3-[(2,6-dichlorophenyl)methyl]-8-(2-fluorophenyl)-7H-purin-6-imine
CID 139309009
1H-Imidazole, 2-(2-chlorophenyl)-4,5-diphenyl-
CID 74356
Mefenidil
CID 65475
4-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-amine
CID 44234342
2-phenyl-1H-imidazole-4,5-dicarbonitrile
CID 820939
1H-Benzimidazole-2-acetonitrile, alpha-((2-chlorophenyl)methylene)-
CID 5463389
2-(2-chloro-6-fluorophenyl)-4,5-diphenyl-1H-imidazole
CID 3116839
4-(2-Chloro-6-fluorophenyl)-3,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaene
CID 44457472

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-5-[(3E)-hexa-1,3,5-trien-3-yl]-1H-imidazole-4-carbonitrile?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-5-[(3E)-hexa-1,3,5-trien-3-yl]-1H-imidazole-4-carbonitrile (CID 91354782) is 2-(2-chloro-6-fluorophenyl)-5-[(3E)-hexa-1,3,5-trien-3-yl]-1H-imidazole-4-carbonitrile.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-5-[(3E)-hexa-1,3,5-trien-3-yl]-1H-imidazole-4-carbonitrile?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-5-[(3E)-hexa-1,3,5-trien-3-yl]-1H-imidazole-4-carbonitrile is C=C/C=C(\C=C)c1[nH]c(-c2c(F)cccc2Cl)nc1C#N.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-5-[(3E)-hexa-1,3,5-trien-3-yl]-1H-imidazole-4-carbonitrile?
The InChIKey is GMXLOEZTEDOJSD-UXBLZVDNSA-N. The full InChI is InChI=1S/C16H11ClFN3/c1-3-6-10(4-2)15-13(9-19)20-16(21-15)14-11(17)7-5-8-12(14)18/h3-8H,1-2H2,(H,20,21)/b10-6+.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-5-[(3E)-hexa-1,3,5-trien-3-yl]-1H-imidazole-4-carbonitrile?
2-(2-chloro-6-fluorophenyl)-5-[(3E)-hexa-1,3,5-trien-3-yl]-1H-imidazole-4-carbonitrile has a molecular weight of 299.74 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-5-[(3E)-hexa-1,3,5-trien-3-yl]-1H-imidazole-4-carbonitrile is sourced from PubChem (CID 91354782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).