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

C19H15Cl2F3N2 — CID 10179025

IUPAC5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine
SMILESCN1CCN=C(/C=C/c2ccc(Cl)c(Cl)c2)c2c1cccc2C(F)(F)F
InChIInChI=1S/C19H15Cl2F3N2/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/b8-6+
InChIKeyXZBKGKJTUOINJK-SOFGYWHQSA-N
MW399.24 g/mol
LogP5.96
Rot. Bonds2

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

5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine (PubChem CID 10179025) has the molecular formula C19H15Cl2F3N2 and a molecular weight of 399.24 g/mol. Its IUPAC name is 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine.

Molecular Properties

Compound Name5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine
PubChem CID10179025
Molecular FormulaC19H15Cl2F3N2
Molecular Weight399.24 g/mol
Exact Mass398.06
IUPAC Name5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine
SMILESCN1CCN=C(/C=C/c2ccc(Cl)c(Cl)c2)c2c1cccc2C(F)(F)F
InChIInChI=1S/C19H15Cl2F3N2/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/b8-6+
InChIKeyXZBKGKJTUOINJK-SOFGYWHQSA-N
XLogP5.96
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.24
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[7-Chloro-1-(3,4-dichloro-benzyl)-1H-quinolin-(4E)-ylidene]-hexyl-amine
CID 23276937
Fletazepam
CID 36834
7-Chloro-5-(4-chlorophenyl)-1,3-dihydro-1-methyl-2h-1,4-benzodiazepine
CID 9972348
7-Chloro-5-(2-chlorophenyl)-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodiazepine
CID 9864299
5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine
CID 10134659
5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine
CID 10200923
5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine
CID 10272233
2-[7-Chloro-1-methyl-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepin-2-yl]acetonitrile
CID 20390544
5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-6-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine
CID 20632969
7-Chloro-5-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodiazepine
CID 21317104
7-Chloro-5-(2,6-difluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine
CID 21416061
5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;dihydrochloride
CID 22742226

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?
The IUPAC name of 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine (CID 10179025) is 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine.
What is the SMILES notation for 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine?
The canonical SMILES for 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine is CN1CCN=C(/C=C/c2ccc(Cl)c(Cl)c2)c2c1cccc2C(F)(F)F.
What is the InChIKey of 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine?
The InChIKey is XZBKGKJTUOINJK-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H15Cl2F3N2/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/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?
5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine has a molecular weight of 399.24 g/mol, XLogP of 5.96, 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 is sourced from PubChem (CID 10179025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).