3-(4-bromophenyl)-2-(2,4-dinitrophenyl)-1-methyl-5-(trifluoromethyl)pyrrole

C18H11BrF3N3O4 — CID 164682028

IUPAC3-(4-bromophenyl)-2-(2,4-dinitrophenyl)-1-methyl-5-(trifluoromethyl)pyrrole
SMILESCn1c(C(F)(F)F)cc(-c2ccc(Br)cc2)c1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H11BrF3N3O4/c1-23-16(18(20,21)22)9-14(10-2-4-11(19)5-3-10)17(23)13-7-6-12(24(26)27)8-15(13)25(28)29/h2-9H,1H3
InChIKeyAXKJHCKDZQJGLG-UHFFFAOYSA-N
MW470.20 g/mol
LogP5.96
Rot. Bonds4

About 3-(4-bromophenyl)-2-(2,4-dinitrophenyl)-1-methyl-5-(trifluoromethyl)pyrrole

3-(4-bromophenyl)-2-(2,4-dinitrophenyl)-1-methyl-5-(trifluoromethyl)pyrrole (PubChem CID 164682028) has the molecular formula C18H11BrF3N3O4 and a molecular weight of 470.20 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-(2,4-dinitrophenyl)-1-methyl-5-(trifluoromethyl)pyrrole.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-(2,4-dinitrophenyl)-1-methyl-5-(trifluoromethyl)pyrrole
PubChem CID164682028
Molecular FormulaC18H11BrF3N3O4
Molecular Weight470.20 g/mol
Exact Mass468.99
IUPAC Name3-(4-bromophenyl)-2-(2,4-dinitrophenyl)-1-methyl-5-(trifluoromethyl)pyrrole
SMILESCn1c(C(F)(F)F)cc(-c2ccc(Br)cc2)c1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H11BrF3N3O4/c1-23-16(18(20,21)22)9-14(10-2-4-11(19)5-3-10)17(23)13-7-6-12(24(26)27)8-15(13)25(28)29/h2-9H,1H3
InChIKeyAXKJHCKDZQJGLG-UHFFFAOYSA-N
XLogP5.96
TPSA91.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.20
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

1-[(2,4-Difluorophenyl)methyl]-2,5-dimethyl-3-(4-nitrophenyl)pyrrole
CID 60006197
1-[(5-Bromo-2-nitrophenyl)methyl]-4-(4-fluorophenyl)-2-methylpyrrole
CID 130191657
1-[(5-Bromo-2-nitrophenyl)methyl]-4-(2,4-difluorophenyl)-2-methylpyrrole
CID 130191673
1-[1-(5-Bromo-2-nitrophenyl)ethyl]-4-(4-fluorophenyl)-2-methylpyrrole
CID 130191718
2-(4-Bromophenyl)-5-(3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole
CID 135368417
2,5-Dimethyl-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole
CID 142260905
2-(4-Bromophenyl)-5-(3-nitrosophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole
CID 142461436
1-Methyl-2,5-bis(4-nitrophenyl)pyrrole
CID 15711937
9-[(2-Bromophenyl)methyl]-4-nitrocarbazole
CID 12156675
1-[(4-Bromo-2-fluorophenyl)methyl]-6-nitroindole
CID 116620983
(2Z)-2-(4-bromophenyl)-3-[2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl]prop-2-enenitrile
CID 1109643
3,4-Dibromo-1-[(4-nitrophenyl)methyl]-2,5-diphenylpyrrole
CID 10505917

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-(2,4-dinitrophenyl)-1-methyl-5-(trifluoromethyl)pyrrole?
The IUPAC name of 3-(4-bromophenyl)-2-(2,4-dinitrophenyl)-1-methyl-5-(trifluoromethyl)pyrrole (CID 164682028) is 3-(4-bromophenyl)-2-(2,4-dinitrophenyl)-1-methyl-5-(trifluoromethyl)pyrrole.
What is the SMILES notation for 3-(4-bromophenyl)-2-(2,4-dinitrophenyl)-1-methyl-5-(trifluoromethyl)pyrrole?
The canonical SMILES for 3-(4-bromophenyl)-2-(2,4-dinitrophenyl)-1-methyl-5-(trifluoromethyl)pyrrole is Cn1c(C(F)(F)F)cc(-c2ccc(Br)cc2)c1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-bromophenyl)-2-(2,4-dinitrophenyl)-1-methyl-5-(trifluoromethyl)pyrrole?
The InChIKey is AXKJHCKDZQJGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrF3N3O4/c1-23-16(18(20,21)22)9-14(10-2-4-11(19)5-3-10)17(23)13-7-6-12(24(26)27)8-15(13)25(28)29/h2-9H,1H3.
What are the key properties of 3-(4-bromophenyl)-2-(2,4-dinitrophenyl)-1-methyl-5-(trifluoromethyl)pyrrole?
3-(4-bromophenyl)-2-(2,4-dinitrophenyl)-1-methyl-5-(trifluoromethyl)pyrrole has a molecular weight of 470.20 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-(2,4-dinitrophenyl)-1-methyl-5-(trifluoromethyl)pyrrole is sourced from PubChem (CID 164682028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).