2-bromo-4-[(E)-4,4,5,5,5-pentafluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide

C24H16BrCl3F8N2O2 — CID 90227013

IUPAC2-bromo-4-[(E)-4,4,5,5,5-pentafluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide
SMILESO=C(NC1(C(=O)NCC(F)(F)F)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)C(F)(F)F)cc1Br
InChIInChI=1S/C24H16BrCl3F8N2O2/c25-15-7-11(1-3-13(15)19(39)38-21(5-6-21)20(40)37-10-22(29,30)31)2-4-14(23(32,33)24(34,35)36)12-8-16(26)18(28)17(27)9-12/h1-4,7-9,14H,5-6,10H2,(H,37,40)(H,38,39)/b4-2+
InChIKeyUEEWBVFGUHENCH-DUXPYHPUSA-N
MW702.65 g/mol
LogP8.34
Rot. Bonds8

About 2-bromo-4-[(E)-4,4,5,5,5-pentafluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide

2-bromo-4-[(E)-4,4,5,5,5-pentafluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide (PubChem CID 90227013) has the molecular formula C24H16BrCl3F8N2O2 and a molecular weight of 702.65 g/mol. Its IUPAC name is 2-bromo-4-[(E)-4,4,5,5,5-pentafluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide.

Molecular Properties

Compound Name2-bromo-4-[(E)-4,4,5,5,5-pentafluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide
PubChem CID90227013
Molecular FormulaC24H16BrCl3F8N2O2
Molecular Weight702.65 g/mol
Exact Mass699.93
IUPAC Name2-bromo-4-[(E)-4,4,5,5,5-pentafluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide
SMILESO=C(NC1(C(=O)NCC(F)(F)F)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)C(F)(F)F)cc1Br
InChIInChI=1S/C24H16BrCl3F8N2O2/c25-15-7-11(1-3-13(15)19(39)38-21(5-6-21)20(40)37-10-22(29,30)31)2-4-14(23(32,33)24(34,35)36)12-8-16(26)18(28)17(27)9-12/h1-4,7-9,14H,5-6,10H2,(H,37,40)(H,38,39)/b4-2+
InChIKeyUEEWBVFGUHENCH-DUXPYHPUSA-N
XLogP8.34
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.65
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(E)-4,4,5,5,5-pentafluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide?
The IUPAC name of 2-bromo-4-[(E)-4,4,5,5,5-pentafluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide (CID 90227013) is 2-bromo-4-[(E)-4,4,5,5,5-pentafluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide.
What is the SMILES notation for 2-bromo-4-[(E)-4,4,5,5,5-pentafluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide?
The canonical SMILES for 2-bromo-4-[(E)-4,4,5,5,5-pentafluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide is O=C(NC1(C(=O)NCC(F)(F)F)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-4-[(E)-4,4,5,5,5-pentafluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide?
The InChIKey is UEEWBVFGUHENCH-DUXPYHPUSA-N. The full InChI is InChI=1S/C24H16BrCl3F8N2O2/c25-15-7-11(1-3-13(15)19(39)38-21(5-6-21)20(40)37-10-22(29,30)31)2-4-14(23(32,33)24(34,35)36)12-8-16(26)18(28)17(27)9-12/h1-4,7-9,14H,5-6,10H2,(H,37,40)(H,38,39)/b4-2+.
What are the key properties of 2-bromo-4-[(E)-4,4,5,5,5-pentafluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide?
2-bromo-4-[(E)-4,4,5,5,5-pentafluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide has a molecular weight of 702.65 g/mol, XLogP of 8.34, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(E)-4,4,5,5,5-pentafluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide is sourced from PubChem (CID 90227013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).