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

C17H15BrClF3N2O — CID 18959672

IUPAC4-bromo-1-(butoxymethyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile
SMILESCCCCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F
InChIInChI=1S/C17H15BrClF3N2O/c1-2-3-8-25-10-24-15(11-4-6-12(19)7-5-11)13(9-23)14(18)16(24)17(20,21)22/h4-7H,2-3,8,10H2,1H3
InChIKeyUTKJOCCSYSEPDS-UHFFFAOYSA-N
MW435.67 g/mol
LogP6.24
Rot. Bonds6

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

4-bromo-1-(butoxymethyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile (PubChem CID 18959672) has the molecular formula C17H15BrClF3N2O and a molecular weight of 435.67 g/mol. Its IUPAC name is 4-bromo-1-(butoxymethyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-1-(butoxymethyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile
PubChem CID18959672
Molecular FormulaC17H15BrClF3N2O
Molecular Weight435.67 g/mol
Exact Mass434.00
IUPAC Name4-bromo-1-(butoxymethyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile
SMILESCCCCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F
InChIInChI=1S/C17H15BrClF3N2O/c1-2-3-8-25-10-24-15(11-4-6-12(19)7-5-11)13(9-23)14(18)16(24)17(20,21)22/h4-7H,2-3,8,10H2,1H3
InChIKeyUTKJOCCSYSEPDS-UHFFFAOYSA-N
XLogP6.24
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.67
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(butoxymethyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile?
The IUPAC name of 4-bromo-1-(butoxymethyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile (CID 18959672) is 4-bromo-1-(butoxymethyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 4-bromo-1-(butoxymethyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile?
The canonical SMILES for 4-bromo-1-(butoxymethyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile is CCCCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F.
What is the InChIKey of 4-bromo-1-(butoxymethyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile?
The InChIKey is UTKJOCCSYSEPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClF3N2O/c1-2-3-8-25-10-24-15(11-4-6-12(19)7-5-11)13(9-23)14(18)16(24)17(20,21)22/h4-7H,2-3,8,10H2,1H3.
What are the key properties of 4-bromo-1-(butoxymethyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile?
4-bromo-1-(butoxymethyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile has a molecular weight of 435.67 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(butoxymethyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 18959672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).