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

C21H17BrCl3F3N2O2 — CID 86722548

IUPAC2-bromo-N'-methyl-N'-propanoyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide
SMILESCCC(=O)N(C)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C21H17BrCl3F3N2O2/c1-3-18(31)30(2)29-20(32)13-6-4-11(8-15(13)22)5-7-14(21(26,27)28)12-9-16(23)19(25)17(24)10-12/h4-10,14H,3H2,1-2H3,(H,29,32)/b7-5+
InChIKeyPDWLIMBONUYMTK-FNORWQNLSA-N
MW572.64 g/mol
LogP7.28
Rot. Bonds5

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

2-bromo-N'-methyl-N'-propanoyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide (PubChem CID 86722548) has the molecular formula C21H17BrCl3F3N2O2 and a molecular weight of 572.64 g/mol. Its IUPAC name is 2-bromo-N'-methyl-N'-propanoyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide.

Molecular Properties

Compound Name2-bromo-N'-methyl-N'-propanoyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide
PubChem CID86722548
Molecular FormulaC21H17BrCl3F3N2O2
Molecular Weight572.64 g/mol
Exact Mass569.95
IUPAC Name2-bromo-N'-methyl-N'-propanoyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide
SMILESCCC(=O)N(C)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C21H17BrCl3F3N2O2/c1-3-18(31)30(2)29-20(32)13-6-4-11(8-15(13)22)5-7-14(21(26,27)28)12-9-16(23)19(25)17(24)10-12/h4-10,14H,3H2,1-2H3,(H,29,32)/b7-5+
InChIKeyPDWLIMBONUYMTK-FNORWQNLSA-N
XLogP7.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.64
LogP ≤ 57.28
H-Bond Donors ≤ 51
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-N'-propanoyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide?
The IUPAC name of 2-bromo-N'-methyl-N'-propanoyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide (CID 86722548) is 2-bromo-N'-methyl-N'-propanoyl-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-N'-propanoyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide?
The canonical SMILES for 2-bromo-N'-methyl-N'-propanoyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide is CCC(=O)N(C)NC(=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-N'-propanoyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide?
The InChIKey is PDWLIMBONUYMTK-FNORWQNLSA-N. The full InChI is InChI=1S/C21H17BrCl3F3N2O2/c1-3-18(31)30(2)29-20(32)13-6-4-11(8-15(13)22)5-7-14(21(26,27)28)12-9-16(23)19(25)17(24)10-12/h4-10,14H,3H2,1-2H3,(H,29,32)/b7-5+.
What are the key properties of 2-bromo-N'-methyl-N'-propanoyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide?
2-bromo-N'-methyl-N'-propanoyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide has a molecular weight of 572.64 g/mol, XLogP of 7.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-methyl-N'-propanoyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide is sourced from PubChem (CID 86722548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).