5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;dihydrochloride

C19H17Cl4F3N2 — CID 22742226

IUPAC5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;dihydrochloride
SMILESCN1CCN=C(/C=C/c2ccc(Cl)c(Cl)c2)c2c1cccc2C(F)(F)F.Cl.Cl
InChIInChI=1S/C19H15Cl2F3N2.2ClH/c1-26-10-9-25-16(8-6-12-5-7-14(20)15(21)11-12)18-13(19(22,23)24)3-2-4-17(18)26;;/h2-8,11H,9-10H2,1H3;2*1H/b8-6+;;
InChIKeyTVGGDDPIJVMYPQ-OVGXCEQFSA-N
MW472.17 g/mol
LogP6.81
Rot. Bonds2

About 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;dihydrochloride

5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;dihydrochloride (PubChem CID 22742226) has the molecular formula C19H17Cl4F3N2 and a molecular weight of 472.17 g/mol. Its IUPAC name is 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;dihydrochloride.

Molecular Properties

Compound Name5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;dihydrochloride
PubChem CID22742226
Molecular FormulaC19H17Cl4F3N2
Molecular Weight472.17 g/mol
Exact Mass470.01
IUPAC Name5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;dihydrochloride
SMILESCN1CCN=C(/C=C/c2ccc(Cl)c(Cl)c2)c2c1cccc2C(F)(F)F.Cl.Cl
InChIInChI=1S/C19H15Cl2F3N2.2ClH/c1-26-10-9-25-16(8-6-12-5-7-14(20)15(21)11-12)18-13(19(22,23)24)3-2-4-17(18)26;;/h2-8,11H,9-10H2,1H3;2*1H/b8-6+;;
InChIKeyTVGGDDPIJVMYPQ-OVGXCEQFSA-N
XLogP6.81
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.17
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;dihydrochloride?
The IUPAC name of 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;dihydrochloride (CID 22742226) is 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;dihydrochloride.
What is the SMILES notation for 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;dihydrochloride?
The canonical SMILES for 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;dihydrochloride is CN1CCN=C(/C=C/c2ccc(Cl)c(Cl)c2)c2c1cccc2C(F)(F)F.Cl.Cl.
What is the InChIKey of 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;dihydrochloride?
The InChIKey is TVGGDDPIJVMYPQ-OVGXCEQFSA-N. The full InChI is InChI=1S/C19H15Cl2F3N2.2ClH/c1-26-10-9-25-16(8-6-12-5-7-14(20)15(21)11-12)18-13(19(22,23)24)3-2-4-17(18)26;;/h2-8,11H,9-10H2,1H3;2*1H/b8-6+;;.
What are the key properties of 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;dihydrochloride?
5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;dihydrochloride has a molecular weight of 472.17 g/mol, XLogP of 6.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;dihydrochloride is sourced from PubChem (CID 22742226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).