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

C20H17BrCl3F3N2O — CID 89309720

IUPAC1-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-ethylurea
SMILESCCNC(=O)NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C20H17BrCl3F3N2O/c1-2-28-19(30)29-10-12-5-3-11(7-15(12)21)4-6-14(20(25,26)27)13-8-16(22)18(24)17(23)9-13/h3-9,14H,2,10H2,1H3,(H2,28,29,30)/b6-4+
InChIKeyATPPGFWDCVOYHZ-GQCTYLIASA-N
MW544.63 g/mol
LogP7.59
Rot. Bonds6

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

1-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-ethylurea (PubChem CID 89309720) has the molecular formula C20H17BrCl3F3N2O and a molecular weight of 544.63 g/mol. Its IUPAC name is 1-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-ethylurea.

Molecular Properties

Compound Name1-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-ethylurea
PubChem CID89309720
Molecular FormulaC20H17BrCl3F3N2O
Molecular Weight544.63 g/mol
Exact Mass541.95
IUPAC Name1-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-ethylurea
SMILESCCNC(=O)NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C20H17BrCl3F3N2O/c1-2-28-19(30)29-10-12-5-3-11(7-15(12)21)4-6-14(20(25,26)27)13-8-16(22)18(24)17(23)9-13/h3-9,14H,2,10H2,1H3,(H2,28,29,30)/b6-4+
InChIKeyATPPGFWDCVOYHZ-GQCTYLIASA-N
XLogP7.59
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chloro-4-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)benzyl)-1,1-dimethylurea
CID 86675205
N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide
CID 87090860
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
[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine
CID 89308643
N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide
CID 89309745
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
1-ethyl-3-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]urea
CID 89309784
2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90227092
2-bromo-N-[2-(ethylcarbamoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90227126
2-bromo-N-[2-[ethylcarbamoyl(methyl)amino]ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90227136
2-bromo-N-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90227219
2-bromo-N-[2-(propanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90227288

Frequently Asked Questions

What is the IUPAC name of 1-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-ethylurea?
The IUPAC name of 1-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-ethylurea (CID 89309720) is 1-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-ethylurea.
What is the SMILES notation for 1-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-ethylurea?
The canonical SMILES for 1-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-ethylurea is CCNC(=O)NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br.
What is the InChIKey of 1-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-ethylurea?
The InChIKey is ATPPGFWDCVOYHZ-GQCTYLIASA-N. The full InChI is InChI=1S/C20H17BrCl3F3N2O/c1-2-28-19(30)29-10-12-5-3-11(7-15(12)21)4-6-14(20(25,26)27)13-8-16(22)18(24)17(23)9-13/h3-9,14H,2,10H2,1H3,(H2,28,29,30)/b6-4+.
What are the key properties of 1-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-ethylurea?
1-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-ethylurea has a molecular weight of 544.63 g/mol, XLogP of 7.59, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-ethylurea is sourced from PubChem (CID 89309720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).