4-(4-chlorophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine

C16H12Cl4N2 — CID 2775717

IUPAC4-(4-chlorophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine
SMILESClc1ccc(C2=Nc3ccccc3NC(C(Cl)(Cl)Cl)C2)cc1
InChIInChI=1S/C16H12Cl4N2/c17-11-7-5-10(6-8-11)14-9-15(16(18,19)20)22-13-4-2-1-3-12(13)21-14/h1-8,15,22H,9H2
InChIKeySNHMOUTVZLFRSB-UHFFFAOYSA-N
MW374.10 g/mol
LogP6.02
Rot. Bonds1

About 4-(4-chlorophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine

4-(4-chlorophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine (PubChem CID 2775717) has the molecular formula C16H12Cl4N2 and a molecular weight of 374.10 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine
PubChem CID2775717
Molecular FormulaC16H12Cl4N2
Molecular Weight374.10 g/mol
Exact Mass371.98
IUPAC Name4-(4-chlorophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine
SMILESClc1ccc(C2=Nc3ccccc3NC(C(Cl)(Cl)Cl)C2)cc1
InChIInChI=1S/C16H12Cl4N2/c17-11-7-5-10(6-8-11)14-9-15(16(18,19)20)22-13-4-2-1-3-12(13)21-14/h1-8,15,22H,9H2
InChIKeySNHMOUTVZLFRSB-UHFFFAOYSA-N
XLogP6.02
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.10
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine?
The IUPAC name of 4-(4-chlorophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine (CID 2775717) is 4-(4-chlorophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine?
The canonical SMILES for 4-(4-chlorophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine is Clc1ccc(C2=Nc3ccccc3NC(C(Cl)(Cl)Cl)C2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine?
The InChIKey is SNHMOUTVZLFRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl4N2/c17-11-7-5-10(6-8-11)14-9-15(16(18,19)20)22-13-4-2-1-3-12(13)21-14/h1-8,15,22H,9H2.
What are the key properties of 4-(4-chlorophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine?
4-(4-chlorophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine has a molecular weight of 374.10 g/mol, XLogP of 6.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine is sourced from PubChem (CID 2775717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).