N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide

C20H13BrCl3F6NO — CID 89309747

IUPACN-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C20H13BrCl3F6NO/c21-14-5-10(1-3-11(14)9-31-17(32)8-19(25,26)27)2-4-13(20(28,29)30)12-6-15(22)18(24)16(23)7-12/h1-7,13H,8-9H2,(H,31,32)/b4-2+
InChIKeyAUXRGHCFHBYYHQ-DUXPYHPUSA-N
MW583.58 g/mol
LogP8.34
Rot. Bonds6

About N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide

N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide (PubChem CID 89309747) has the molecular formula C20H13BrCl3F6NO and a molecular weight of 583.58 g/mol. Its IUPAC name is N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide
PubChem CID89309747
Molecular FormulaC20H13BrCl3F6NO
Molecular Weight583.58 g/mol
Exact Mass580.92
IUPAC NameN-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C20H13BrCl3F6NO/c21-14-5-10(1-3-11(14)9-31-17(32)8-19(25,26)27)2-4-13(20(28,29)30)12-6-15(22)18(24)16(23)7-12/h1-7,13H,8-9H2,(H,31,32)/b4-2+
InChIKeyAUXRGHCFHBYYHQ-DUXPYHPUSA-N
XLogP8.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.58
LogP ≤ 58.34
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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Related Compounds

N-[(2,3-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide
CID 69131711
2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 71499138
2-bromo-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 75202479
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
2-bromo-N-[3-oxo-3-(1,1,1-trifluoropropan-2-ylamino)prop-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 76902990
2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 76903177
2-bromo-N-[(E)-4,4,4-trifluoro-1-oxo-1-(2,2,2-trifluoroethylamino)but-2-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 76903179
2-bromo-N-[2-(2,2,2-trifluoroethylcarbamoyl)prop-2-enyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 76903368
2-bromo-N-[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)but-2-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 76903369
2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 77995367
(Z)-2-bromo-N-(2-oxo-2-((2,2,2-trifluoroethyl)amino)ethyl)-4-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)benzamide
CID 86675136
(E)-2-bromo-N-(piperidin-4-yl)-4-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl)benzamide
CID 86675137

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide (CID 89309747) is N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide is O=C(CC(F)(F)F)NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br.
What is the InChIKey of N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide?
The InChIKey is AUXRGHCFHBYYHQ-DUXPYHPUSA-N. The full InChI is InChI=1S/C20H13BrCl3F6NO/c21-14-5-10(1-3-11(14)9-31-17(32)8-19(25,26)27)2-4-13(20(28,29)30)12-6-15(22)18(24)16(23)7-12/h1-7,13H,8-9H2,(H,31,32)/b4-2+.
What are the key properties of N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide?
N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide has a molecular weight of 583.58 g/mol, XLogP of 8.34, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 89309747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).