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

C18H13BrCl3F3N2O — CID 86722590

IUPAC2-bromo-N'-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide
SMILESCNNC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C18H13BrCl3F3N2O/c1-26-27-17(28)11-4-2-9(6-13(11)19)3-5-12(18(23,24)25)10-7-14(20)16(22)15(21)8-10/h2-8,12,26H,1H3,(H,27,28)/b5-3+
InChIKeyCJHHIEQIXABQQH-HWKANZROSA-N
MW516.57 g/mol
LogP6.63
Rot. Bonds5

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

2-bromo-N'-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide (PubChem CID 86722590) has the molecular formula C18H13BrCl3F3N2O and a molecular weight of 516.57 g/mol. Its IUPAC name is 2-bromo-N'-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide.

Molecular Properties

Compound Name2-bromo-N'-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide
PubChem CID86722590
Molecular FormulaC18H13BrCl3F3N2O
Molecular Weight516.57 g/mol
Exact Mass513.92
IUPAC Name2-bromo-N'-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide
SMILESCNNC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C18H13BrCl3F3N2O/c1-26-27-17(28)11-4-2-9(6-13(11)19)3-5-12(18(23,24)25)10-7-14(20)16(22)15(21)8-10/h2-8,12,26H,1H3,(H,27,28)/b5-3+
InChIKeyCJHHIEQIXABQQH-HWKANZROSA-N
XLogP6.63
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.57
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide?
The IUPAC name of 2-bromo-N'-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide (CID 86722590) is 2-bromo-N'-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide.
What is the SMILES notation for 2-bromo-N'-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide?
The canonical SMILES for 2-bromo-N'-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide is CNNC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-N'-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide?
The InChIKey is CJHHIEQIXABQQH-HWKANZROSA-N. The full InChI is InChI=1S/C18H13BrCl3F3N2O/c1-26-27-17(28)11-4-2-9(6-13(11)19)3-5-12(18(23,24)25)10-7-14(20)16(22)15(21)8-10/h2-8,12,26H,1H3,(H,27,28)/b5-3+.
What are the key properties of 2-bromo-N'-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide?
2-bromo-N'-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide has a molecular weight of 516.57 g/mol, XLogP of 6.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide is sourced from PubChem (CID 86722590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).