4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole

C17H8Cl3F3N2O2 — CID 19746783

IUPAC4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole
SMILESO=[N+]([O-])c1c(-c2ccc(Cl)c(Cl)c2)[nH]c(C(F)(F)F)c1-c1ccc(Cl)cc1
InChIInChI=1S/C17H8Cl3F3N2O2/c18-10-4-1-8(2-5-10)13-15(25(26)27)14(24-16(13)17(21,22)23)9-3-6-11(19)12(20)7-9/h1-7,24H
InChIKeyUTSVIWHQKJNAST-UHFFFAOYSA-N
MW435.62 g/mol
LogP7.24
Rot. Bonds3

About 4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole

4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole (PubChem CID 19746783) has the molecular formula C17H8Cl3F3N2O2 and a molecular weight of 435.62 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole
PubChem CID19746783
Molecular FormulaC17H8Cl3F3N2O2
Molecular Weight435.62 g/mol
Exact Mass433.96
IUPAC Name4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole
SMILESO=[N+]([O-])c1c(-c2ccc(Cl)c(Cl)c2)[nH]c(C(F)(F)F)c1-c1ccc(Cl)cc1
InChIInChI=1S/C17H8Cl3F3N2O2/c18-10-4-1-8(2-5-10)13-15(25(26)27)14(24-16(13)17(21,22)23)9-3-6-11(19)12(20)7-9/h1-7,24H
InChIKeyUTSVIWHQKJNAST-UHFFFAOYSA-N
XLogP7.24
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.62
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole?
The IUPAC name of 4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole (CID 19746783) is 4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole?
The canonical SMILES for 4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole is O=[N+]([O-])c1c(-c2ccc(Cl)c(Cl)c2)[nH]c(C(F)(F)F)c1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole?
The InChIKey is UTSVIWHQKJNAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl3F3N2O2/c18-10-4-1-8(2-5-10)13-15(25(26)27)14(24-16(13)17(21,22)23)9-3-6-11(19)12(20)7-9/h1-7,24H.
What are the key properties of 4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole?
4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole has a molecular weight of 435.62 g/mol, XLogP of 7.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole is sourced from PubChem (CID 19746783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).