2-[1-(3-chloro-2-fluorophenyl)-3-(3-chloro-4-fluorophenyl)cyclohexyl]-1-methylimidazole-4-carbonitrile

C23H19Cl2F2N3 — CID 174663417

IUPAC2-[1-(3-chloro-2-fluorophenyl)-3-(3-chloro-4-fluorophenyl)cyclohexyl]-1-methylimidazole-4-carbonitrile
SMILESCn1cc(C#N)nc1C1(c2cccc(Cl)c2F)CCCC(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C23H19Cl2F2N3/c1-30-13-16(12-28)29-22(30)23(17-5-2-6-18(24)21(17)27)9-3-4-15(11-23)14-7-8-20(26)19(25)10-14/h2,5-8,10,13,15H,3-4,9,11H2,1H3
InChIKeyXAIAKEWTFYMEBN-UHFFFAOYSA-N
MW446.33 g/mol
LogP6.52
Rot. Bonds3

About 2-[1-(3-chloro-2-fluorophenyl)-3-(3-chloro-4-fluorophenyl)cyclohexyl]-1-methylimidazole-4-carbonitrile

2-[1-(3-chloro-2-fluorophenyl)-3-(3-chloro-4-fluorophenyl)cyclohexyl]-1-methylimidazole-4-carbonitrile (PubChem CID 174663417) has the molecular formula C23H19Cl2F2N3 and a molecular weight of 446.33 g/mol. Its IUPAC name is 2-[1-(3-chloro-2-fluorophenyl)-3-(3-chloro-4-fluorophenyl)cyclohexyl]-1-methylimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-[1-(3-chloro-2-fluorophenyl)-3-(3-chloro-4-fluorophenyl)cyclohexyl]-1-methylimidazole-4-carbonitrile
PubChem CID174663417
Molecular FormulaC23H19Cl2F2N3
Molecular Weight446.33 g/mol
Exact Mass445.09
IUPAC Name2-[1-(3-chloro-2-fluorophenyl)-3-(3-chloro-4-fluorophenyl)cyclohexyl]-1-methylimidazole-4-carbonitrile
SMILESCn1cc(C#N)nc1C1(c2cccc(Cl)c2F)CCCC(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C23H19Cl2F2N3/c1-30-13-16(12-28)29-22(30)23(17-5-2-6-18(24)21(17)27)9-3-4-15(11-23)14-7-8-20(26)19(25)10-14/h2,5-8,10,13,15H,3-4,9,11H2,1H3
InChIKeyXAIAKEWTFYMEBN-UHFFFAOYSA-N
XLogP6.52
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.33
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-2-fluorophenyl)-3-(3-chloro-4-fluorophenyl)cyclohexyl]-1-methylimidazole-4-carbonitrile?
The IUPAC name of 2-[1-(3-chloro-2-fluorophenyl)-3-(3-chloro-4-fluorophenyl)cyclohexyl]-1-methylimidazole-4-carbonitrile (CID 174663417) is 2-[1-(3-chloro-2-fluorophenyl)-3-(3-chloro-4-fluorophenyl)cyclohexyl]-1-methylimidazole-4-carbonitrile.
What is the SMILES notation for 2-[1-(3-chloro-2-fluorophenyl)-3-(3-chloro-4-fluorophenyl)cyclohexyl]-1-methylimidazole-4-carbonitrile?
The canonical SMILES for 2-[1-(3-chloro-2-fluorophenyl)-3-(3-chloro-4-fluorophenyl)cyclohexyl]-1-methylimidazole-4-carbonitrile is Cn1cc(C#N)nc1C1(c2cccc(Cl)c2F)CCCC(c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 2-[1-(3-chloro-2-fluorophenyl)-3-(3-chloro-4-fluorophenyl)cyclohexyl]-1-methylimidazole-4-carbonitrile?
The InChIKey is XAIAKEWTFYMEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F2N3/c1-30-13-16(12-28)29-22(30)23(17-5-2-6-18(24)21(17)27)9-3-4-15(11-23)14-7-8-20(26)19(25)10-14/h2,5-8,10,13,15H,3-4,9,11H2,1H3.
What are the key properties of 2-[1-(3-chloro-2-fluorophenyl)-3-(3-chloro-4-fluorophenyl)cyclohexyl]-1-methylimidazole-4-carbonitrile?
2-[1-(3-chloro-2-fluorophenyl)-3-(3-chloro-4-fluorophenyl)cyclohexyl]-1-methylimidazole-4-carbonitrile has a molecular weight of 446.33 g/mol, XLogP of 6.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-2-fluorophenyl)-3-(3-chloro-4-fluorophenyl)cyclohexyl]-1-methylimidazole-4-carbonitrile is sourced from PubChem (CID 174663417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).