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

C17H7Cl4F3N2O2 — CID 19746771

IUPAC2,3-bis(3,4-dichlorophenyl)-4-nitro-5-(trifluoromethyl)-1H-pyrrole
SMILESO=[N+]([O-])c1c(C(F)(F)F)[nH]c(-c2ccc(Cl)c(Cl)c2)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H7Cl4F3N2O2/c18-9-3-1-7(5-11(9)20)13-14(8-2-4-10(19)12(21)6-8)25-16(17(22,23)24)15(13)26(27)28/h1-6,25H
InChIKeyLYJOTLBCZPISTE-UHFFFAOYSA-N
MW470.06 g/mol
LogP7.89
Rot. Bonds3

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

2,3-bis(3,4-dichlorophenyl)-4-nitro-5-(trifluoromethyl)-1H-pyrrole (PubChem CID 19746771) has the molecular formula C17H7Cl4F3N2O2 and a molecular weight of 470.06 g/mol. Its IUPAC name is 2,3-bis(3,4-dichlorophenyl)-4-nitro-5-(trifluoromethyl)-1H-pyrrole.

Molecular Properties

Compound Name2,3-bis(3,4-dichlorophenyl)-4-nitro-5-(trifluoromethyl)-1H-pyrrole
PubChem CID19746771
Molecular FormulaC17H7Cl4F3N2O2
Molecular Weight470.06 g/mol
Exact Mass467.92
IUPAC Name2,3-bis(3,4-dichlorophenyl)-4-nitro-5-(trifluoromethyl)-1H-pyrrole
SMILESO=[N+]([O-])c1c(C(F)(F)F)[nH]c(-c2ccc(Cl)c(Cl)c2)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H7Cl4F3N2O2/c18-9-3-1-7(5-11(9)20)13-14(8-2-4-10(19)12(21)6-8)25-16(17(22,23)24)15(13)26(27)28/h1-6,25H
InChIKeyLYJOTLBCZPISTE-UHFFFAOYSA-N
XLogP7.89
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.06
LogP ≤ 57.89
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 2,3-bis(3,4-dichlorophenyl)-4-nitro-5-(trifluoromethyl)-1H-pyrrole?
The IUPAC name of 2,3-bis(3,4-dichlorophenyl)-4-nitro-5-(trifluoromethyl)-1H-pyrrole (CID 19746771) is 2,3-bis(3,4-dichlorophenyl)-4-nitro-5-(trifluoromethyl)-1H-pyrrole.
What is the SMILES notation for 2,3-bis(3,4-dichlorophenyl)-4-nitro-5-(trifluoromethyl)-1H-pyrrole?
The canonical SMILES for 2,3-bis(3,4-dichlorophenyl)-4-nitro-5-(trifluoromethyl)-1H-pyrrole is O=[N+]([O-])c1c(C(F)(F)F)[nH]c(-c2ccc(Cl)c(Cl)c2)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2,3-bis(3,4-dichlorophenyl)-4-nitro-5-(trifluoromethyl)-1H-pyrrole?
The InChIKey is LYJOTLBCZPISTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7Cl4F3N2O2/c18-9-3-1-7(5-11(9)20)13-14(8-2-4-10(19)12(21)6-8)25-16(17(22,23)24)15(13)26(27)28/h1-6,25H.
What are the key properties of 2,3-bis(3,4-dichlorophenyl)-4-nitro-5-(trifluoromethyl)-1H-pyrrole?
2,3-bis(3,4-dichlorophenyl)-4-nitro-5-(trifluoromethyl)-1H-pyrrole has a molecular weight of 470.06 g/mol, XLogP of 7.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(3,4-dichlorophenyl)-4-nitro-5-(trifluoromethyl)-1H-pyrrole is sourced from PubChem (CID 19746771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).