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

C18H10Cl3F3N2O2 — CID 19746777

IUPAC2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1-methyl-3-nitro-5-(trifluoromethyl)pyrrole
SMILESCn1c(-c2ccc(Cl)cc2)c([N+](=O)[O-])c(-c2ccc(Cl)c(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C18H10Cl3F3N2O2/c1-25-15(9-2-5-11(19)6-3-9)16(26(27)28)14(17(25)18(22,23)24)10-4-7-12(20)13(21)8-10/h2-8H,1H3
InChIKeyOIVLUKXEROCJCE-UHFFFAOYSA-N
MW449.64 g/mol
LogP7.25
Rot. Bonds3

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

2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1-methyl-3-nitro-5-(trifluoromethyl)pyrrole (PubChem CID 19746777) has the molecular formula C18H10Cl3F3N2O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1-methyl-3-nitro-5-(trifluoromethyl)pyrrole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1-methyl-3-nitro-5-(trifluoromethyl)pyrrole
PubChem CID19746777
Molecular FormulaC18H10Cl3F3N2O2
Molecular Weight449.64 g/mol
Exact Mass447.98
IUPAC Name2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1-methyl-3-nitro-5-(trifluoromethyl)pyrrole
SMILESCn1c(-c2ccc(Cl)cc2)c([N+](=O)[O-])c(-c2ccc(Cl)c(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C18H10Cl3F3N2O2/c1-25-15(9-2-5-11(19)6-3-9)16(26(27)28)14(17(25)18(22,23)24)10-4-7-12(20)13(21)8-10/h2-8H,1H3
InChIKeyOIVLUKXEROCJCE-UHFFFAOYSA-N
XLogP7.25
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1-methyl-3-nitro-5-(trifluoromethyl)pyrrole?
The IUPAC name of 2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1-methyl-3-nitro-5-(trifluoromethyl)pyrrole (CID 19746777) is 2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1-methyl-3-nitro-5-(trifluoromethyl)pyrrole.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1-methyl-3-nitro-5-(trifluoromethyl)pyrrole?
The canonical SMILES for 2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1-methyl-3-nitro-5-(trifluoromethyl)pyrrole is Cn1c(-c2ccc(Cl)cc2)c([N+](=O)[O-])c(-c2ccc(Cl)c(Cl)c2)c1C(F)(F)F.
What is the InChIKey of 2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1-methyl-3-nitro-5-(trifluoromethyl)pyrrole?
The InChIKey is OIVLUKXEROCJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl3F3N2O2/c1-25-15(9-2-5-11(19)6-3-9)16(26(27)28)14(17(25)18(22,23)24)10-4-7-12(20)13(21)8-10/h2-8H,1H3.
What are the key properties of 2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1-methyl-3-nitro-5-(trifluoromethyl)pyrrole?
2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1-methyl-3-nitro-5-(trifluoromethyl)pyrrole has a molecular weight of 449.64 g/mol, XLogP of 7.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1-methyl-3-nitro-5-(trifluoromethyl)pyrrole is sourced from PubChem (CID 19746777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).