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

C13H6Br2ClF3N2 — CID 11004725

IUPAC4-bromo-1-(bromomethyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile
SMILESN#Cc1c(Br)c(C(F)(F)F)n(CBr)c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H6Br2ClF3N2/c14-6-21-11(7-1-3-8(16)4-2-7)9(5-20)10(15)12(21)13(17,18)19/h1-4H,6H2
InChIKeyWDQKLZFQYXGNFV-UHFFFAOYSA-N
MW442.46 g/mol
LogP5.81
Rot. Bonds2

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

4-bromo-1-(bromomethyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile (PubChem CID 11004725) has the molecular formula C13H6Br2ClF3N2 and a molecular weight of 442.46 g/mol. Its IUPAC name is 4-bromo-1-(bromomethyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-1-(bromomethyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile
PubChem CID11004725
Molecular FormulaC13H6Br2ClF3N2
Molecular Weight442.46 g/mol
Exact Mass439.85
IUPAC Name4-bromo-1-(bromomethyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile
SMILESN#Cc1c(Br)c(C(F)(F)F)n(CBr)c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H6Br2ClF3N2/c14-6-21-11(7-1-3-8(16)4-2-7)9(5-20)10(15)12(21)13(17,18)19/h1-4H,6H2
InChIKeyWDQKLZFQYXGNFV-UHFFFAOYSA-N
XLogP5.81
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.46
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(bromomethyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile?
The IUPAC name of 4-bromo-1-(bromomethyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile (CID 11004725) is 4-bromo-1-(bromomethyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 4-bromo-1-(bromomethyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile?
The canonical SMILES for 4-bromo-1-(bromomethyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile is N#Cc1c(Br)c(C(F)(F)F)n(CBr)c1-c1ccc(Cl)cc1.
What is the InChIKey of 4-bromo-1-(bromomethyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile?
The InChIKey is WDQKLZFQYXGNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Br2ClF3N2/c14-6-21-11(7-1-3-8(16)4-2-7)9(5-20)10(15)12(21)13(17,18)19/h1-4H,6H2.
What are the key properties of 4-bromo-1-(bromomethyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile?
4-bromo-1-(bromomethyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile has a molecular weight of 442.46 g/mol, XLogP of 5.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(bromomethyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 11004725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).