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

C19H15Cl2F3N2 — CID 10272233

IUPAC5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine
SMILESCN1CCN=C(/C=C/c2ccc(Cl)c(Cl)c2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C19H15Cl2F3N2/c1-26-9-8-25-17(7-3-12-2-6-15(20)16(21)10-12)14-5-4-13(11-18(14)26)19(22,23)24/h2-7,10-11H,8-9H2,1H3/b7-3+
InChIKeyJQZCEWBFAMAOQK-XVNBXDOJSA-N
MW399.24 g/mol
LogP5.96
Rot. Bonds2

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

5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine (PubChem CID 10272233) 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-8-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine.

Molecular Properties

Compound Name5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine
PubChem CID10272233
Molecular FormulaC19H15Cl2F3N2
Molecular Weight399.24 g/mol
Exact Mass398.06
IUPAC Name5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine
SMILESCN1CCN=C(/C=C/c2ccc(Cl)c(Cl)c2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C19H15Cl2F3N2/c1-26-9-8-25-17(7-3-12-2-6-15(20)16(21)10-12)14-5-4-13(11-18(14)26)19(22,23)24/h2-7,10-11H,8-9H2,1H3/b7-3+
InChIKeyJQZCEWBFAMAOQK-XVNBXDOJSA-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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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine?
The IUPAC name of 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine (CID 10272233) is 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine.
What is the SMILES notation for 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine?
The canonical SMILES for 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine is CN1CCN=C(/C=C/c2ccc(Cl)c(Cl)c2)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine?
The InChIKey is JQZCEWBFAMAOQK-XVNBXDOJSA-N. The full InChI is InChI=1S/C19H15Cl2F3N2/c1-26-9-8-25-17(7-3-12-2-6-15(20)16(21)10-12)14-5-4-13(11-18(14)26)19(22,23)24/h2-7,10-11H,8-9H2,1H3/b7-3+.
What are the key properties of 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine?
5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-(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-8-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine is sourced from PubChem (CID 10272233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).