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

C21H13BrCl3F6NO — CID 90227037

IUPAC2-bromo-N-[1-(trifluoromethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESO=C(NC1(C(F)(F)F)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C21H13BrCl3F6NO/c22-14-7-10(1-3-12(14)18(33)32-19(5-6-19)21(29,30)31)2-4-13(20(26,27)28)11-8-15(23)17(25)16(24)9-11/h1-4,7-9,13H,5-6H2,(H,32,33)/b4-2+
InChIKeyUOHMRORGOAWWDT-DUXPYHPUSA-N
MW595.59 g/mol
LogP8.59
Rot. Bonds5

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

2-bromo-N-[1-(trifluoromethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 90227037) has the molecular formula C21H13BrCl3F6NO and a molecular weight of 595.59 g/mol. Its IUPAC name is 2-bromo-N-[1-(trifluoromethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-(trifluoromethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
PubChem CID90227037
Molecular FormulaC21H13BrCl3F6NO
Molecular Weight595.59 g/mol
Exact Mass592.92
IUPAC Name2-bromo-N-[1-(trifluoromethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESO=C(NC1(C(F)(F)F)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C21H13BrCl3F6NO/c22-14-7-10(1-3-12(14)18(33)32-19(5-6-19)21(29,30)31)2-4-13(20(26,27)28)11-8-15(23)17(25)16(24)9-11/h1-4,7-9,13H,5-6H2,(H,32,33)/b4-2+
InChIKeyUOHMRORGOAWWDT-DUXPYHPUSA-N
XLogP8.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.59
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(trifluoromethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The IUPAC name of 2-bromo-N-[1-(trifluoromethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 90227037) is 2-bromo-N-[1-(trifluoromethyl)cyclopropyl]-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-(trifluoromethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The canonical SMILES for 2-bromo-N-[1-(trifluoromethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is O=C(NC1(C(F)(F)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-(trifluoromethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The InChIKey is UOHMRORGOAWWDT-DUXPYHPUSA-N. The full InChI is InChI=1S/C21H13BrCl3F6NO/c22-14-7-10(1-3-12(14)18(33)32-19(5-6-19)21(29,30)31)2-4-13(20(26,27)28)11-8-15(23)17(25)16(24)9-11/h1-4,7-9,13H,5-6H2,(H,32,33)/b4-2+.
What are the key properties of 2-bromo-N-[1-(trifluoromethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
2-bromo-N-[1-(trifluoromethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 595.59 g/mol, XLogP of 8.59, 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-(trifluoromethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 90227037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).