2-chloro-5-[[2,2-dichloro-3-(3,4-dibromophenyl)cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide

C19H12Br2Cl3F3N2O2 — CID 122621248

About 2-chloro-5-[[2,2-dichloro-3-(3,4-dibromophenyl)cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide

2-chloro-5-[[2,2-dichloro-3-(3,4-dibromophenyl)cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 122621248) has the molecular formula C19H12Br2Cl3F3N2O2 and a molecular weight of 623.48 g/mol. Its IUPAC name is 2-chloro-5-[[2,2-dichloro-3-(3,4-dibromophenyl)cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[2,2-dichloro-3-(3,4-dibromophenyl)cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 122621248
• Molecular Formula: C19H12Br2Cl3F3N2O2
• Molecular Weight: 623.48 g/mol
• Exact Mass: 619.83
• IUPAC Name: 2-chloro-5-[[2,2-dichloro-3-(3,4-dibromophenyl)cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
• SMILES: O=C(NCC(F)(F)F)c1cc(NC(=O)C2C(c3ccc(Br)c(Br)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C19H12Br2Cl3F3N2O2/c20-11-3-1-8(5-12(11)21)14-15(19(14,23)24)17(31)29-9-2-4-13(22)10(6-9)16(30)28-7-18(25,26)27/h1-6,14-15H,7H2,(H,28,30)(H,29,31)
• InChIKey: JFRTYLQKEPBPIO-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.48
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[2,2-dichloro-3-(3,4-dibromophenyl)cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?

The IUPAC name of 2-chloro-5-[[2,2-dichloro-3-(3,4-dibromophenyl)cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide (CID 122621248) is 2-chloro-5-[[2,2-dichloro-3-(3,4-dibromophenyl)cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide.

What is the SMILES notation for 2-chloro-5-[[2,2-dichloro-3-(3,4-dibromophenyl)cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?

The canonical SMILES for 2-chloro-5-[[2,2-dichloro-3-(3,4-dibromophenyl)cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide is O=C(NCC(F)(F)F)c1cc(NC(=O)C2C(c3ccc(Br)c(Br)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of 2-chloro-5-[[2,2-dichloro-3-(3,4-dibromophenyl)cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?

The InChIKey is JFRTYLQKEPBPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Br2Cl3F3N2O2/c20-11-3-1-8(5-12(11)21)14-15(19(14,23)24)17(31)29-9-2-4-13(22)10(6-9)16(30)28-7-18(25,26)27/h1-6,14-15H,7H2,(H,28,30)(H,29,31).

What are the key properties of 2-chloro-5-[[2,2-dichloro-3-(3,4-dibromophenyl)cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?

2-chloro-5-[[2,2-dichloro-3-(3,4-dibromophenyl)cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 623.48 g/mol, XLogP of 6.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[2,2-dichloro-3-(3,4-dibromophenyl)cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 122621248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).