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

C16H10BrCl3N2 — CID 15399081

IUPAC2-(4-bromophenyl)-4-(trichloromethyl)-3H-1,5-benzodiazepine
SMILESClC(Cl)(Cl)C1=Nc2ccccc2N=C(c2ccc(Br)cc2)C1
InChIInChI=1S/C16H10BrCl3N2/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/h1-8H,9H2
InChIKeyPWESNXYMAUZVBE-UHFFFAOYSA-N
MW416.53 g/mol
LogP6.42
Rot. Bonds1

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

2-(4-bromophenyl)-4-(trichloromethyl)-3H-1,5-benzodiazepine (PubChem CID 15399081) has the molecular formula C16H10BrCl3N2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-(trichloromethyl)-3H-1,5-benzodiazepine.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-(trichloromethyl)-3H-1,5-benzodiazepine
PubChem CID15399081
Molecular FormulaC16H10BrCl3N2
Molecular Weight416.53 g/mol
Exact Mass413.91
IUPAC Name2-(4-bromophenyl)-4-(trichloromethyl)-3H-1,5-benzodiazepine
SMILESClC(Cl)(Cl)C1=Nc2ccccc2N=C(c2ccc(Br)cc2)C1
InChIInChI=1S/C16H10BrCl3N2/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/h1-8H,9H2
InChIKeyPWESNXYMAUZVBE-UHFFFAOYSA-N
XLogP6.42
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(dichloromethyl)-4-(4-methylphenyl)-3H-1,5-benzodiazepine
CID 685576
Benzenamine, N-[1-(4-bromophenyl)ethylidene]-
CID 641181
2-Trichloromethyl-4-phenyl-3h-1,5-benzodiazepin
CID 15399079
2-Trichloromethyl-4-(p-methyl-phenyl)-3h-1,5-benzodiazepin
CID 15399080
(5e,11e)-3,9-Dibromo-6,12-dichlorodibenzo[b,f][1,5]diazocine
CID 134311193
2-(dichloromethyl)-4-phenyl-3H-1,5-benzodiazepine
CID 685597
3-bromo-2,4-diphenyl-3H-1,5-benzodiazepine
CID 10937645
1-(4-bromophenyl)-N-phenylpropan-1-imine
CID 11644937
1-(4-bromophenyl)-2,2-dichloro-N-phenylpropan-1-imine
CID 12532924
2,4-bis(4-bromophenyl)-3H-1,5-benzodiazepine
CID 60149412
2,4-bis(3-bromophenyl)-3H-1,5-benzodiazepine
CID 139261087
2-(4-bromophenyl)-4-(trifluoromethyl)-3H-1,5-benzodiazepine
CID 11810693

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-(trichloromethyl)-3H-1,5-benzodiazepine?
The IUPAC name of 2-(4-bromophenyl)-4-(trichloromethyl)-3H-1,5-benzodiazepine (CID 15399081) is 2-(4-bromophenyl)-4-(trichloromethyl)-3H-1,5-benzodiazepine.
What is the SMILES notation for 2-(4-bromophenyl)-4-(trichloromethyl)-3H-1,5-benzodiazepine?
The canonical SMILES for 2-(4-bromophenyl)-4-(trichloromethyl)-3H-1,5-benzodiazepine is ClC(Cl)(Cl)C1=Nc2ccccc2N=C(c2ccc(Br)cc2)C1.
What is the InChIKey of 2-(4-bromophenyl)-4-(trichloromethyl)-3H-1,5-benzodiazepine?
The InChIKey is PWESNXYMAUZVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrCl3N2/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/h1-8H,9H2.
What are the key properties of 2-(4-bromophenyl)-4-(trichloromethyl)-3H-1,5-benzodiazepine?
2-(4-bromophenyl)-4-(trichloromethyl)-3H-1,5-benzodiazepine has a molecular weight of 416.53 g/mol, XLogP of 6.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-(trichloromethyl)-3H-1,5-benzodiazepine is sourced from PubChem (CID 15399081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).