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

C19H15BrCl3F3N2O — CID 86722551

IUPACN-(2-aminoethyl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESNCCNC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C19H15BrCl3F3N2O/c20-14-7-10(1-3-12(14)18(29)28-6-5-27)2-4-13(19(24,25)26)11-8-15(21)17(23)16(22)9-11/h1-4,7-9,13H,5-6,27H2,(H,28,29)/b4-2+
InChIKeyAOUPADKHDLLBPG-DUXPYHPUSA-N
MW530.60 g/mol
LogP6.46
Rot. Bonds6

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

N-(2-aminoethyl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 86722551) has the molecular formula C19H15BrCl3F3N2O and a molecular weight of 530.60 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
PubChem CID86722551
Molecular FormulaC19H15BrCl3F3N2O
Molecular Weight530.60 g/mol
Exact Mass527.94
IUPAC NameN-(2-aminoethyl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESNCCNC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C19H15BrCl3F3N2O/c20-14-7-10(1-3-12(14)18(29)28-6-5-27)2-4-13(19(24,25)26)11-8-15(21)17(23)16(22)9-11/h1-4,7-9,13H,5-6,27H2,(H,28,29)/b4-2+
InChIKeyAOUPADKHDLLBPG-DUXPYHPUSA-N
XLogP6.46
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.60
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(3,4-dichlorobenzyl)benzamide
CID 1010962
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
(E)-2-bromo-4-(3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-en-1-yl)-N-(2-oxo-2-((2,2,2-trifluoroethyl)amino)ethyl)benzamide
CID 71499139
(E)-2-(2-Bromo-4-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)benzoyl)-N-ethyl-1-methylhydrazinecarboxamide
CID 75202475
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-[(2R)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 75202499
2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]benzamide
CID 76902803
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)-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 76903178
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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The IUPAC name of N-(2-aminoethyl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 86722551) is N-(2-aminoethyl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.
What is the SMILES notation for N-(2-aminoethyl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The canonical SMILES for N-(2-aminoethyl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is NCCNC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br.
What is the InChIKey of N-(2-aminoethyl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The InChIKey is AOUPADKHDLLBPG-DUXPYHPUSA-N. The full InChI is InChI=1S/C19H15BrCl3F3N2O/c20-14-7-10(1-3-12(14)18(29)28-6-5-27)2-4-13(19(24,25)26)11-8-15(21)17(23)16(22)9-11/h1-4,7-9,13H,5-6,27H2,(H,28,29)/b4-2+.
What are the key properties of N-(2-aminoethyl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
N-(2-aminoethyl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 530.60 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 86722551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).