5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazole-2-carbonitrile

C11H7ClFN3 — CID 116879963

IUPAC5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazole-2-carbonitrile
SMILESCc1cc(Cl)c(-c2cnc(C#N)[nH]2)cc1F
InChIInChI=1S/C11H7ClFN3/c1-6-2-8(12)7(3-9(6)13)10-5-15-11(4-14)16-10/h2-3,5H,1H3,(H,15,16)
InChIKeyBCKSLMDRRLJFLV-UHFFFAOYSA-N
MW235.65 g/mol
LogP3.05
Rot. Bonds1

About 5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazole-2-carbonitrile

5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazole-2-carbonitrile (PubChem CID 116879963) has the molecular formula C11H7ClFN3 and a molecular weight of 235.65 g/mol. Its IUPAC name is 5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazole-2-carbonitrile.

Molecular Properties

Compound Name5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazole-2-carbonitrile
PubChem CID116879963
Molecular FormulaC11H7ClFN3
Molecular Weight235.65 g/mol
Exact Mass235.03
IUPAC Name5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazole-2-carbonitrile
SMILESCc1cc(Cl)c(-c2cnc(C#N)[nH]2)cc1F
InChIInChI=1S/C11H7ClFN3/c1-6-2-8(12)7(3-9(6)13)10-5-15-11(4-14)16-10/h2-3,5H,1H3,(H,15,16)
InChIKeyBCKSLMDRRLJFLV-UHFFFAOYSA-N
XLogP3.05
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.65
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazole-2-carbonitrile?
The IUPAC name of 5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazole-2-carbonitrile (CID 116879963) is 5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazole-2-carbonitrile.
What is the SMILES notation for 5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazole-2-carbonitrile?
The canonical SMILES for 5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazole-2-carbonitrile is Cc1cc(Cl)c(-c2cnc(C#N)[nH]2)cc1F.
What is the InChIKey of 5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazole-2-carbonitrile?
The InChIKey is BCKSLMDRRLJFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClFN3/c1-6-2-8(12)7(3-9(6)13)10-5-15-11(4-14)16-10/h2-3,5H,1H3,(H,15,16).
What are the key properties of 5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazole-2-carbonitrile?
5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazole-2-carbonitrile has a molecular weight of 235.65 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazole-2-carbonitrile is sourced from PubChem (CID 116879963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).