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

C17H13Cl3N2 — CID 15399080

IUPAC2-(4-methylphenyl)-4-(trichloromethyl)-3H-1,5-benzodiazepine
SMILESCc1ccc(C2=Nc3ccccc3N=C(C(Cl)(Cl)Cl)C2)cc1
InChIInChI=1S/C17H13Cl3N2/c1-11-6-8-12(9-7-11)15-10-16(17(18,19)20)22-14-5-3-2-4-13(14)21-15/h2-9H,10H2,1H3
InChIKeyHGFGBKJBTUSXIS-UHFFFAOYSA-N
MW351.66 g/mol
LogP5.96
Rot. Bonds1

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

2-(4-methylphenyl)-4-(trichloromethyl)-3H-1,5-benzodiazepine (PubChem CID 15399080) has the molecular formula C17H13Cl3N2 and a molecular weight of 351.66 g/mol. Its IUPAC name is 2-(4-methylphenyl)-4-(trichloromethyl)-3H-1,5-benzodiazepine.

Molecular Properties

Compound Name2-(4-methylphenyl)-4-(trichloromethyl)-3H-1,5-benzodiazepine
PubChem CID15399080
Molecular FormulaC17H13Cl3N2
Molecular Weight351.66 g/mol
Exact Mass350.01
IUPAC Name2-(4-methylphenyl)-4-(trichloromethyl)-3H-1,5-benzodiazepine
SMILESCc1ccc(C2=Nc3ccccc3N=C(C(Cl)(Cl)Cl)C2)cc1
InChIInChI=1S/C17H13Cl3N2/c1-11-6-8-12(9-7-11)15-10-16(17(18,19)20)22-14-5-3-2-4-13(14)21-15/h2-9H,10H2,1H3
InChIKeyHGFGBKJBTUSXIS-UHFFFAOYSA-N
XLogP5.96
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.66
LogP ≤ 55.96
H-Bond Donors ≤ 50
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 2-(4-methylphenyl)-4-(trichloromethyl)-3H-1,5-benzodiazepine?
The IUPAC name of 2-(4-methylphenyl)-4-(trichloromethyl)-3H-1,5-benzodiazepine (CID 15399080) is 2-(4-methylphenyl)-4-(trichloromethyl)-3H-1,5-benzodiazepine.
What is the SMILES notation for 2-(4-methylphenyl)-4-(trichloromethyl)-3H-1,5-benzodiazepine?
The canonical SMILES for 2-(4-methylphenyl)-4-(trichloromethyl)-3H-1,5-benzodiazepine is Cc1ccc(C2=Nc3ccccc3N=C(C(Cl)(Cl)Cl)C2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-4-(trichloromethyl)-3H-1,5-benzodiazepine?
The InChIKey is HGFGBKJBTUSXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3N2/c1-11-6-8-12(9-7-11)15-10-16(17(18,19)20)22-14-5-3-2-4-13(14)21-15/h2-9H,10H2,1H3.
What are the key properties of 2-(4-methylphenyl)-4-(trichloromethyl)-3H-1,5-benzodiazepine?
2-(4-methylphenyl)-4-(trichloromethyl)-3H-1,5-benzodiazepine has a molecular weight of 351.66 g/mol, XLogP of 5.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-4-(trichloromethyl)-3H-1,5-benzodiazepine is sourced from PubChem (CID 15399080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).