1-(3-chloro-4-fluorophenyl)imidazole-4-carbonitrile

C10H5ClFN3 — CID 99990368

IUPAC1-(3-chloro-4-fluorophenyl)imidazole-4-carbonitrile
SMILESN#Cc1cn(-c2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C10H5ClFN3/c11-9-3-8(1-2-10(9)12)15-5-7(4-13)14-6-15/h1-3,5-6H
InChIKeyBKOPHIYLDRPGLR-UHFFFAOYSA-N
MW221.62 g/mol
LogP2.54
Rot. Bonds1

About 1-(3-chloro-4-fluorophenyl)imidazole-4-carbonitrile

1-(3-chloro-4-fluorophenyl)imidazole-4-carbonitrile (PubChem CID 99990368) has the molecular formula C10H5ClFN3 and a molecular weight of 221.62 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)imidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)imidazole-4-carbonitrile
PubChem CID99990368
Molecular FormulaC10H5ClFN3
Molecular Weight221.62 g/mol
Exact Mass221.02
IUPAC Name1-(3-chloro-4-fluorophenyl)imidazole-4-carbonitrile
SMILESN#Cc1cn(-c2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C10H5ClFN3/c11-9-3-8(1-2-10(9)12)15-5-7(4-13)14-6-15/h1-3,5-6H
InChIKeyBKOPHIYLDRPGLR-UHFFFAOYSA-N
XLogP2.54
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.62
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)imidazole-4-carbonitrile?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)imidazole-4-carbonitrile (CID 99990368) is 1-(3-chloro-4-fluorophenyl)imidazole-4-carbonitrile.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)imidazole-4-carbonitrile?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)imidazole-4-carbonitrile is N#Cc1cn(-c2ccc(F)c(Cl)c2)cn1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)imidazole-4-carbonitrile?
The InChIKey is BKOPHIYLDRPGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClFN3/c11-9-3-8(1-2-10(9)12)15-5-7(4-13)14-6-15/h1-3,5-6H.
What are the key properties of 1-(3-chloro-4-fluorophenyl)imidazole-4-carbonitrile?
1-(3-chloro-4-fluorophenyl)imidazole-4-carbonitrile has a molecular weight of 221.62 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)imidazole-4-carbonitrile is sourced from PubChem (CID 99990368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).