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

C18H14Cl3F3N2 — CID 22742300

IUPAC5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine;hydrochloride
SMILESCl.FC(F)(F)c1ccc2c(c1)NCCN=C2/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H13Cl2F3N2.ClH/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;1H/b6-2+;
InChIKeyLBAZXMPETXNPPU-LKZNWTOYSA-N
MW421.68 g/mol
LogP6.36
Rot. Bonds2

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

5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine;hydrochloride (PubChem CID 22742300) has the molecular formula C18H14Cl3F3N2 and a molecular weight of 421.68 g/mol. Its IUPAC name is 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine;hydrochloride.

Molecular Properties

Compound Name5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine;hydrochloride
PubChem CID22742300
Molecular FormulaC18H14Cl3F3N2
Molecular Weight421.68 g/mol
Exact Mass420.02
IUPAC Name5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine;hydrochloride
SMILESCl.FC(F)(F)c1ccc2c(c1)NCCN=C2/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H13Cl2F3N2.ClH/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;1H/b6-2+;
InChIKeyLBAZXMPETXNPPU-LKZNWTOYSA-N
XLogP6.36
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.68
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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;hydrochloride?
The IUPAC name of 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine;hydrochloride (CID 22742300) is 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine;hydrochloride.
What is the SMILES notation for 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine;hydrochloride?
The canonical SMILES for 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine;hydrochloride is Cl.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;hydrochloride?
The InChIKey is LBAZXMPETXNPPU-LKZNWTOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3N2.ClH/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;1H/b6-2+;.
What are the key properties of 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine;hydrochloride?
5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine;hydrochloride has a molecular weight of 421.68 g/mol, XLogP of 6.36, 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;hydrochloride is sourced from PubChem (CID 22742300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).