1-(4-azido-2,6-difluorophenyl)imidazole-4-carbonitrile

C10H4F2N6 — CID 86010825

IUPAC1-(4-azido-2,6-difluorophenyl)imidazole-4-carbonitrile
SMILESN#Cc1cn(-c2c(F)cc(N=[N+]=[N-])cc2F)cn1
InChIInChI=1S/C10H4F2N6/c11-8-1-6(16-17-14)2-9(12)10(8)18-4-7(3-13)15-5-18/h1-2,4-5H
InChIKeyYXPDDXPGQLYGRZ-UHFFFAOYSA-N
MW246.18 g/mol
LogP2.96
Rot. Bonds2

About 1-(4-azido-2,6-difluorophenyl)imidazole-4-carbonitrile

1-(4-azido-2,6-difluorophenyl)imidazole-4-carbonitrile (PubChem CID 86010825) has the molecular formula C10H4F2N6 and a molecular weight of 246.18 g/mol. Its IUPAC name is 1-(4-azido-2,6-difluorophenyl)imidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-azido-2,6-difluorophenyl)imidazole-4-carbonitrile
PubChem CID86010825
Molecular FormulaC10H4F2N6
Molecular Weight246.18 g/mol
Exact Mass246.05
IUPAC Name1-(4-azido-2,6-difluorophenyl)imidazole-4-carbonitrile
SMILESN#Cc1cn(-c2c(F)cc(N=[N+]=[N-])cc2F)cn1
InChIInChI=1S/C10H4F2N6/c11-8-1-6(16-17-14)2-9(12)10(8)18-4-7(3-13)15-5-18/h1-2,4-5H
InChIKeyYXPDDXPGQLYGRZ-UHFFFAOYSA-N
XLogP2.96
TPSA90.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-azido-2,6-difluorophenyl)imidazole-4-carbonitrile?
The IUPAC name of 1-(4-azido-2,6-difluorophenyl)imidazole-4-carbonitrile (CID 86010825) is 1-(4-azido-2,6-difluorophenyl)imidazole-4-carbonitrile.
What is the SMILES notation for 1-(4-azido-2,6-difluorophenyl)imidazole-4-carbonitrile?
The canonical SMILES for 1-(4-azido-2,6-difluorophenyl)imidazole-4-carbonitrile is N#Cc1cn(-c2c(F)cc(N=[N+]=[N-])cc2F)cn1.
What is the InChIKey of 1-(4-azido-2,6-difluorophenyl)imidazole-4-carbonitrile?
The InChIKey is YXPDDXPGQLYGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F2N6/c11-8-1-6(16-17-14)2-9(12)10(8)18-4-7(3-13)15-5-18/h1-2,4-5H.
What are the key properties of 1-(4-azido-2,6-difluorophenyl)imidazole-4-carbonitrile?
1-(4-azido-2,6-difluorophenyl)imidazole-4-carbonitrile has a molecular weight of 246.18 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azido-2,6-difluorophenyl)imidazole-4-carbonitrile is sourced from PubChem (CID 86010825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).