5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;hydrochloride

C19H16Cl3F3N2 — CID 22742422

IUPAC5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;hydrochloride
SMILESCN1CCN=C(/C=C/c2ccc(Cl)c(Cl)c2)c2cc(C(F)(F)F)ccc21.Cl
InChIInChI=1S/C19H15Cl2F3N2.ClH/c1-26-9-8-25-17(6-3-12-2-5-15(20)16(21)10-12)14-11-13(19(22,23)24)4-7-18(14)26;/h2-7,10-11H,8-9H2,1H3;1H/b6-3+;
InChIKeyBCACKEVTBGGTSH-ZIKNSQGESA-N
MW435.70 g/mol
LogP6.39
Rot. Bonds2

About 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;hydrochloride

5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;hydrochloride (PubChem CID 22742422) has the molecular formula C19H16Cl3F3N2 and a molecular weight of 435.70 g/mol. Its IUPAC name is 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;hydrochloride.

Molecular Properties

Compound Name5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;hydrochloride
PubChem CID22742422
Molecular FormulaC19H16Cl3F3N2
Molecular Weight435.70 g/mol
Exact Mass434.03
IUPAC Name5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;hydrochloride
SMILESCN1CCN=C(/C=C/c2ccc(Cl)c(Cl)c2)c2cc(C(F)(F)F)ccc21.Cl
InChIInChI=1S/C19H15Cl2F3N2.ClH/c1-26-9-8-25-17(6-3-12-2-5-15(20)16(21)10-12)14-11-13(19(22,23)24)4-7-18(14)26;/h2-7,10-11H,8-9H2,1H3;1H/b6-3+;
InChIKeyBCACKEVTBGGTSH-ZIKNSQGESA-N
XLogP6.39
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.70
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;hydrochloride 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-7-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;hydrochloride?
The IUPAC name of 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;hydrochloride (CID 22742422) is 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;hydrochloride.
What is the SMILES notation for 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;hydrochloride?
The canonical SMILES for 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;hydrochloride is CN1CCN=C(/C=C/c2ccc(Cl)c(Cl)c2)c2cc(C(F)(F)F)ccc21.Cl.
What is the InChIKey of 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;hydrochloride?
The InChIKey is BCACKEVTBGGTSH-ZIKNSQGESA-N. The full InChI is InChI=1S/C19H15Cl2F3N2.ClH/c1-26-9-8-25-17(6-3-12-2-5-15(20)16(21)10-12)14-11-13(19(22,23)24)4-7-18(14)26;/h2-7,10-11H,8-9H2,1H3;1H/b6-3+;.
What are the key properties of 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;hydrochloride?
5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;hydrochloride has a molecular weight of 435.70 g/mol, XLogP of 6.39, 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-7-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;hydrochloride is sourced from PubChem (CID 22742422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).