1-(2-amino-5-chloro-4-fluorophenyl)imidazole-4,5-dicarbonitrile

C11H5ClFN5 — CID 114089127

IUPAC1-(2-amino-5-chloro-4-fluorophenyl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(-c2cc(Cl)c(F)cc2N)c1C#N
InChIInChI=1S/C11H5ClFN5/c12-6-1-10(8(16)2-7(6)13)18-5-17-9(3-14)11(18)4-15/h1-2,5H,16H2
InChIKeySBUKKGNBFBXKPL-UHFFFAOYSA-N
MW261.65 g/mol
LogP1.99
Rot. Bonds1

About 1-(2-amino-5-chloro-4-fluorophenyl)imidazole-4,5-dicarbonitrile

1-(2-amino-5-chloro-4-fluorophenyl)imidazole-4,5-dicarbonitrile (PubChem CID 114089127) has the molecular formula C11H5ClFN5 and a molecular weight of 261.65 g/mol. Its IUPAC name is 1-(2-amino-5-chloro-4-fluorophenyl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-(2-amino-5-chloro-4-fluorophenyl)imidazole-4,5-dicarbonitrile
PubChem CID114089127
Molecular FormulaC11H5ClFN5
Molecular Weight261.65 g/mol
Exact Mass261.02
IUPAC Name1-(2-amino-5-chloro-4-fluorophenyl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(-c2cc(Cl)c(F)cc2N)c1C#N
InChIInChI=1S/C11H5ClFN5/c12-6-1-10(8(16)2-7(6)13)18-5-17-9(3-14)11(18)4-15/h1-2,5H,16H2
InChIKeySBUKKGNBFBXKPL-UHFFFAOYSA-N
XLogP1.99
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.65
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-chloro-4-fluorophenyl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-(2-amino-5-chloro-4-fluorophenyl)imidazole-4,5-dicarbonitrile (CID 114089127) is 1-(2-amino-5-chloro-4-fluorophenyl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-(2-amino-5-chloro-4-fluorophenyl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-(2-amino-5-chloro-4-fluorophenyl)imidazole-4,5-dicarbonitrile is N#Cc1ncn(-c2cc(Cl)c(F)cc2N)c1C#N.
What is the InChIKey of 1-(2-amino-5-chloro-4-fluorophenyl)imidazole-4,5-dicarbonitrile?
The InChIKey is SBUKKGNBFBXKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClFN5/c12-6-1-10(8(16)2-7(6)13)18-5-17-9(3-14)11(18)4-15/h1-2,5H,16H2.
What are the key properties of 1-(2-amino-5-chloro-4-fluorophenyl)imidazole-4,5-dicarbonitrile?
1-(2-amino-5-chloro-4-fluorophenyl)imidazole-4,5-dicarbonitrile has a molecular weight of 261.65 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-chloro-4-fluorophenyl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 114089127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).