2-bromo-N-(1-fluorocyclopropyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C20H13BrCl3F4NO — CID 90227040

IUPAC2-bromo-N-(1-fluorocyclopropyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESO=C(NC1(F)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C20H13BrCl3F4NO/c21-14-7-10(1-3-12(14)18(30)29-19(25)5-6-19)2-4-13(20(26,27)28)11-8-15(22)17(24)16(23)9-11/h1-4,7-9,13H,5-6H2,(H,29,30)/b4-2+
InChIKeyNJMHGTRZAKSMSE-DUXPYHPUSA-N
MW545.59 g/mol
LogP7.96
Rot. Bonds5

About 2-bromo-N-(1-fluorocyclopropyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

2-bromo-N-(1-fluorocyclopropyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 90227040) has the molecular formula C20H13BrCl3F4NO and a molecular weight of 545.59 g/mol. Its IUPAC name is 2-bromo-N-(1-fluorocyclopropyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-(1-fluorocyclopropyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
PubChem CID90227040
Molecular FormulaC20H13BrCl3F4NO
Molecular Weight545.59 g/mol
Exact Mass542.92
IUPAC Name2-bromo-N-(1-fluorocyclopropyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESO=C(NC1(F)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C20H13BrCl3F4NO/c21-14-7-10(1-3-12(14)18(30)29-19(25)5-6-19)2-4-13(20(26,27)28)11-8-15(22)17(24)16(23)9-11/h1-4,7-9,13H,5-6H2,(H,29,30)/b4-2+
InChIKeyNJMHGTRZAKSMSE-DUXPYHPUSA-N
XLogP7.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.59
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1-fluorocyclopropyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The IUPAC name of 2-bromo-N-(1-fluorocyclopropyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 90227040) is 2-bromo-N-(1-fluorocyclopropyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.
What is the SMILES notation for 2-bromo-N-(1-fluorocyclopropyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The canonical SMILES for 2-bromo-N-(1-fluorocyclopropyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is O=C(NC1(F)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-N-(1-fluorocyclopropyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The InChIKey is NJMHGTRZAKSMSE-DUXPYHPUSA-N. The full InChI is InChI=1S/C20H13BrCl3F4NO/c21-14-7-10(1-3-12(14)18(30)29-19(25)5-6-19)2-4-13(20(26,27)28)11-8-15(22)17(24)16(23)9-11/h1-4,7-9,13H,5-6H2,(H,29,30)/b4-2+.
What are the key properties of 2-bromo-N-(1-fluorocyclopropyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
2-bromo-N-(1-fluorocyclopropyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 545.59 g/mol, XLogP of 7.96, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1-fluorocyclopropyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 90227040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).