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

C19H15Cl2F3N2 — CID 10200923

IUPAC5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine
SMILESCN1CCN=C(/C=C/c2ccc(Cl)c(Cl)c2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H15Cl2F3N2/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/b6-3+
InChIKeyFJTDODDLNSIQIA-ZZXKWVIFSA-N
MW399.24 g/mol
LogP5.96
Rot. Bonds2

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

5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine (PubChem CID 10200923) 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-7-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine.

Molecular Properties

Compound Name5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine
PubChem CID10200923
Molecular FormulaC19H15Cl2F3N2
Molecular Weight399.24 g/mol
Exact Mass398.06
IUPAC Name5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine
SMILESCN1CCN=C(/C=C/c2ccc(Cl)c(Cl)c2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H15Cl2F3N2/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/b6-3+
InChIKeyFJTDODDLNSIQIA-ZZXKWVIFSA-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

Analyze 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine with MolForge

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Related Compounds

Medazepam
CID 4041
1H-1,4-Benzodiazepine, 7-chloro-2,3-dihydro-1-methyl-5-phenyl-, hydrochloride (1:1)
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[7-Chloro-1-(3,4-dichloro-benzyl)-1H-quinolin-(4E)-ylidene]-hexyl-amine
CID 23276937
Fletazepam
CID 36834
[1-(4-Chloro-benzyl)-6-trifluoromethyl-1H-quinolin-(4E)-ylidene]-pentyl-amine
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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-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine
CID 10179025
5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine
CID 10272233
7-Chloro-2-(chloromethyl)-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine
CID 12318120
7-Chloro-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine
CID 13014172

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?
The IUPAC name of 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine (CID 10200923) is 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine.
What is the SMILES notation for 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine?
The canonical SMILES for 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine is CN1CCN=C(/C=C/c2ccc(Cl)c(Cl)c2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine?
The InChIKey is FJTDODDLNSIQIA-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H15Cl2F3N2/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/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?
5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-7-(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-7-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine is sourced from PubChem (CID 10200923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).