4-bromo-2-(4-chlorophenyl)-1-(methoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile

C14H9BrClF3N2O — CID 18779849

IUPAC4-bromo-2-(4-chlorophenyl)-1-(methoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile
SMILESCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F
InChIInChI=1S/C14H9BrClF3N2O/c1-22-7-21-12(8-2-4-9(16)5-3-8)10(6-20)11(15)13(21)14(17,18)19/h2-5H,7H2,1H3
InChIKeyHOTKNRNZHVMJCN-UHFFFAOYSA-N
MW393.59 g/mol
LogP5.07
Rot. Bonds3

About 4-bromo-2-(4-chlorophenyl)-1-(methoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile

4-bromo-2-(4-chlorophenyl)-1-(methoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile (PubChem CID 18779849) has the molecular formula C14H9BrClF3N2O and a molecular weight of 393.59 g/mol. Its IUPAC name is 4-bromo-2-(4-chlorophenyl)-1-(methoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-2-(4-chlorophenyl)-1-(methoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile
PubChem CID18779849
Molecular FormulaC14H9BrClF3N2O
Molecular Weight393.59 g/mol
Exact Mass391.95
IUPAC Name4-bromo-2-(4-chlorophenyl)-1-(methoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile
SMILESCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F
InChIInChI=1S/C14H9BrClF3N2O/c1-22-7-21-12(8-2-4-9(16)5-3-8)10(6-20)11(15)13(21)14(17,18)19/h2-5H,7H2,1H3
InChIKeyHOTKNRNZHVMJCN-UHFFFAOYSA-N
XLogP5.07
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.59
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-chlorophenyl)-1-(methoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile?
The IUPAC name of 4-bromo-2-(4-chlorophenyl)-1-(methoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile (CID 18779849) is 4-bromo-2-(4-chlorophenyl)-1-(methoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 4-bromo-2-(4-chlorophenyl)-1-(methoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile?
The canonical SMILES for 4-bromo-2-(4-chlorophenyl)-1-(methoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile is COCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F.
What is the InChIKey of 4-bromo-2-(4-chlorophenyl)-1-(methoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile?
The InChIKey is HOTKNRNZHVMJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClF3N2O/c1-22-7-21-12(8-2-4-9(16)5-3-8)10(6-20)11(15)13(21)14(17,18)19/h2-5H,7H2,1H3.
What are the key properties of 4-bromo-2-(4-chlorophenyl)-1-(methoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile?
4-bromo-2-(4-chlorophenyl)-1-(methoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile has a molecular weight of 393.59 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-chlorophenyl)-1-(methoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 18779849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).