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

C16H11Cl3N2 — CID 15399079

IUPAC2-phenyl-4-(trichloromethyl)-3H-1,5-benzodiazepine
SMILESClC(Cl)(Cl)C1=Nc2ccccc2N=C(c2ccccc2)C1
InChIInChI=1S/C16H11Cl3N2/c17-16(18,19)15-10-14(11-6-2-1-3-7-11)20-12-8-4-5-9-13(12)21-15/h1-9H,10H2
InChIKeyDBAAORHMBRAXCQ-UHFFFAOYSA-N
MW337.64 g/mol
LogP5.65
Rot. Bonds1

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

2-phenyl-4-(trichloromethyl)-3H-1,5-benzodiazepine (PubChem CID 15399079) has the molecular formula C16H11Cl3N2 and a molecular weight of 337.64 g/mol. Its IUPAC name is 2-phenyl-4-(trichloromethyl)-3H-1,5-benzodiazepine.

Molecular Properties

Compound Name2-phenyl-4-(trichloromethyl)-3H-1,5-benzodiazepine
PubChem CID15399079
Molecular FormulaC16H11Cl3N2
Molecular Weight337.64 g/mol
Exact Mass336.00
IUPAC Name2-phenyl-4-(trichloromethyl)-3H-1,5-benzodiazepine
SMILESClC(Cl)(Cl)C1=Nc2ccccc2N=C(c2ccccc2)C1
InChIInChI=1S/C16H11Cl3N2/c17-16(18,19)15-10-14(11-6-2-1-3-7-11)20-12-8-4-5-9-13(12)21-15/h1-9H,10H2
InChIKeyDBAAORHMBRAXCQ-UHFFFAOYSA-N
XLogP5.65
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.64
LogP ≤ 55.65
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-phenyl-4-(trichloromethyl)-3H-1,5-benzodiazepine?
The IUPAC name of 2-phenyl-4-(trichloromethyl)-3H-1,5-benzodiazepine (CID 15399079) is 2-phenyl-4-(trichloromethyl)-3H-1,5-benzodiazepine.
What is the SMILES notation for 2-phenyl-4-(trichloromethyl)-3H-1,5-benzodiazepine?
The canonical SMILES for 2-phenyl-4-(trichloromethyl)-3H-1,5-benzodiazepine is ClC(Cl)(Cl)C1=Nc2ccccc2N=C(c2ccccc2)C1.
What is the InChIKey of 2-phenyl-4-(trichloromethyl)-3H-1,5-benzodiazepine?
The InChIKey is DBAAORHMBRAXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3N2/c17-16(18,19)15-10-14(11-6-2-1-3-7-11)20-12-8-4-5-9-13(12)21-15/h1-9H,10H2.
What are the key properties of 2-phenyl-4-(trichloromethyl)-3H-1,5-benzodiazepine?
2-phenyl-4-(trichloromethyl)-3H-1,5-benzodiazepine has a molecular weight of 337.64 g/mol, XLogP of 5.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(trichloromethyl)-3H-1,5-benzodiazepine is sourced from PubChem (CID 15399079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).