5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine

C18H13Cl2F3N2 — CID 10134659

IUPAC5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine
SMILESFC(F)(F)c1ccc2c(c1)NCCN=C2/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H13Cl2F3N2/c19-14-5-1-11(9-15(14)20)2-6-16-13-4-3-12(18(21,22)23)10-17(13)25-8-7-24-16/h1-6,9-10,25H,7-8H2/b6-2+
InChIKeyOJEGVKMKBAVJER-QHHAFSJGSA-N
MW385.22 g/mol
LogP5.94
Rot. Bonds2

About 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine

5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine (PubChem CID 10134659) has the molecular formula C18H13Cl2F3N2 and a molecular weight of 385.22 g/mol. Its IUPAC name is 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine.

Molecular Properties

Compound Name5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine
PubChem CID10134659
Molecular FormulaC18H13Cl2F3N2
Molecular Weight385.22 g/mol
Exact Mass384.04
IUPAC Name5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine
SMILESFC(F)(F)c1ccc2c(c1)NCCN=C2/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H13Cl2F3N2/c19-14-5-1-11(9-15(14)20)2-6-16-13-4-3-12(18(21,22)23)10-17(13)25-8-7-24-16/h1-6,9-10,25H,7-8H2/b6-2+
InChIKeyOJEGVKMKBAVJER-QHHAFSJGSA-N
XLogP5.94
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.22
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Desmethylmedazepam
CID 15539
7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine
CID 20333779
7-Chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine-2-methanamine
CID 15563244
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-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-(benzenecarboximidoyl)-4-chloro-N-(2,2,2-trifluoroethyl)aniline
CID 20340630
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
5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;dihydrochloride
CID 22742226
5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine;hydrochloride
CID 22742300
5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine;hydrochloride
CID 22742422

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine?
The IUPAC name of 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine (CID 10134659) is 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine.
What is the SMILES notation for 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine?
The canonical SMILES for 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine is FC(F)(F)c1ccc2c(c1)NCCN=C2/C=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine?
The InChIKey is OJEGVKMKBAVJER-QHHAFSJGSA-N. The full InChI is InChI=1S/C18H13Cl2F3N2/c19-14-5-1-11(9-15(14)20)2-6-16-13-4-3-12(18(21,22)23)10-17(13)25-8-7-24-16/h1-6,9-10,25H,7-8H2/b6-2+.
What are the key properties of 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine?
5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine has a molecular weight of 385.22 g/mol, XLogP of 5.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine is sourced from PubChem (CID 10134659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).