2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide

C21H14BrCl3F6N2OS — CID 89306323

IUPAC2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CNC(=S)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)NCC(F)(F)F
InChIInChI=1S/C21H14BrCl3F6N2OS/c22-14-5-10(1-3-12(14)19(35)32-8-17(34)33-9-20(26,27)28)2-4-13(21(29,30)31)11-6-15(23)18(25)16(24)7-11/h1-7,13H,8-9H2,(H,32,35)(H,33,34)/b4-2+
InChIKeyOJXUMOIKAUFOJA-DUXPYHPUSA-N
MW642.67 g/mol
LogP7.71
Rot. Bonds7

About 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide

2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 89306323) has the molecular formula C21H14BrCl3F6N2OS and a molecular weight of 642.67 g/mol. Its IUPAC name is 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID89306323
Molecular FormulaC21H14BrCl3F6N2OS
Molecular Weight642.67 g/mol
Exact Mass639.90
IUPAC Name2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CNC(=S)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)NCC(F)(F)F
InChIInChI=1S/C21H14BrCl3F6N2OS/c22-14-5-10(1-3-12(14)19(35)32-8-17(34)33-9-20(26,27)28)2-4-13(21(29,30)31)11-6-15(23)18(25)16(24)7-11/h1-7,13H,8-9H2,(H,32,35)(H,33,34)/b4-2+
InChIKeyOJXUMOIKAUFOJA-DUXPYHPUSA-N
XLogP7.71
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.67
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide (CID 89306323) is 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CNC(=S)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)NCC(F)(F)F.
What is the InChIKey of 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is OJXUMOIKAUFOJA-DUXPYHPUSA-N. The full InChI is InChI=1S/C21H14BrCl3F6N2OS/c22-14-5-10(1-3-12(14)19(35)32-8-17(34)33-9-20(26,27)28)2-4-13(21(29,30)31)11-6-15(23)18(25)16(24)7-11/h1-7,13H,8-9H2,(H,32,35)(H,33,34)/b4-2+.
What are the key properties of 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 642.67 g/mol, XLogP of 7.71, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 89306323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).