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

C21H14BrCl3F6N2O2 — CID 75202480

IUPAC2-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESO=C(NCCNC(=O)C(F)(F)F)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C21H14BrCl3F6N2O2/c22-14-7-10(1-3-12(14)18(34)32-5-6-33-19(35)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,32,34)(H,33,35)/b4-2+
InChIKeyDZVOEAUXTSHFNF-DUXPYHPUSA-N
MW626.61 g/mol
LogP7.18
Rot. Bonds7

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

2-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 75202480) has the molecular formula C21H14BrCl3F6N2O2 and a molecular weight of 626.61 g/mol. Its IUPAC name is 2-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
PubChem CID75202480
Molecular FormulaC21H14BrCl3F6N2O2
Molecular Weight626.61 g/mol
Exact Mass623.92
IUPAC Name2-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESO=C(NCCNC(=O)C(F)(F)F)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C21H14BrCl3F6N2O2/c22-14-7-10(1-3-12(14)18(34)32-5-6-33-19(35)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,32,34)(H,33,35)/b4-2+
InChIKeyDZVOEAUXTSHFNF-DUXPYHPUSA-N
XLogP7.18
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.61
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The IUPAC name of 2-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 75202480) is 2-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The canonical SMILES for 2-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is O=C(NCCNC(=O)C(F)(F)F)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The InChIKey is DZVOEAUXTSHFNF-DUXPYHPUSA-N. The full InChI is InChI=1S/C21H14BrCl3F6N2O2/c22-14-7-10(1-3-12(14)18(34)32-5-6-33-19(35)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,32,34)(H,33,35)/b4-2+.
What are the key properties of 2-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
2-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 626.61 g/mol, XLogP of 7.18, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 75202480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).