2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline

C17H11BrCl3F3N2 — CID 87168052

IUPAC2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline
SMILESNc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C17H11BrCl3F3N2/c18-10-3-8(1-2-13(10)25)14-6-16(7-26-14,17(22,23)24)9-4-11(19)15(21)12(20)5-9/h1-5H,6-7,25H2
InChIKeyHHVCZVVHQSLWLC-UHFFFAOYSA-N
MW486.55 g/mol
LogP6.68
Rot. Bonds2

About 2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline

2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline (PubChem CID 87168052) has the molecular formula C17H11BrCl3F3N2 and a molecular weight of 486.55 g/mol. Its IUPAC name is 2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline.

Molecular Properties

Compound Name2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline
PubChem CID87168052
Molecular FormulaC17H11BrCl3F3N2
Molecular Weight486.55 g/mol
Exact Mass483.91
IUPAC Name2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline
SMILESNc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C17H11BrCl3F3N2/c18-10-3-8(1-2-13(10)25)14-6-16(7-26-14,17(22,23)24)9-4-11(19)15(21)12(20)5-9/h1-5H,6-7,25H2
InChIKeyHHVCZVVHQSLWLC-UHFFFAOYSA-N
XLogP6.68
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline?
The IUPAC name of 2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline (CID 87168052) is 2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline.
What is the SMILES notation for 2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline?
The canonical SMILES for 2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline is Nc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1Br.
What is the InChIKey of 2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline?
The InChIKey is HHVCZVVHQSLWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrCl3F3N2/c18-10-3-8(1-2-13(10)25)14-6-16(7-26-14,17(22,23)24)9-4-11(19)15(21)12(20)5-9/h1-5H,6-7,25H2.
What are the key properties of 2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline?
2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline has a molecular weight of 486.55 g/mol, XLogP of 6.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline is sourced from PubChem (CID 87168052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).