8-bromo-6-phenyl-3-(1,1,2,2-tetrafluoropropyl)-4H-imidazo[1,5-a][1,4]benzodiazepine

C20H14BrF4N3 — CID 89212039

IUPAC8-bromo-6-phenyl-3-(1,1,2,2-tetrafluoropropyl)-4H-imidazo[1,5-a][1,4]benzodiazepine
SMILESCC(F)(F)C(F)(F)c1ncn2c1CN=C(c1ccccc1)c1cc(Br)ccc1-2
InChIInChI=1S/C20H14BrF4N3/c1-19(22,23)20(24,25)18-16-10-26-17(12-5-3-2-4-6-12)14-9-13(21)7-8-15(14)28(16)11-27-18/h2-9,11H,10H2,1H3
InChIKeyDDHFSLBVAOFIQS-UHFFFAOYSA-N
MW452.25 g/mol
LogP5.73
Rot. Bonds3

About 8-bromo-6-phenyl-3-(1,1,2,2-tetrafluoropropyl)-4H-imidazo[1,5-a][1,4]benzodiazepine

8-bromo-6-phenyl-3-(1,1,2,2-tetrafluoropropyl)-4H-imidazo[1,5-a][1,4]benzodiazepine (PubChem CID 89212039) has the molecular formula C20H14BrF4N3 and a molecular weight of 452.25 g/mol. Its IUPAC name is 8-bromo-6-phenyl-3-(1,1,2,2-tetrafluoropropyl)-4H-imidazo[1,5-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-bromo-6-phenyl-3-(1,1,2,2-tetrafluoropropyl)-4H-imidazo[1,5-a][1,4]benzodiazepine
PubChem CID89212039
Molecular FormulaC20H14BrF4N3
Molecular Weight452.25 g/mol
Exact Mass451.03
IUPAC Name8-bromo-6-phenyl-3-(1,1,2,2-tetrafluoropropyl)-4H-imidazo[1,5-a][1,4]benzodiazepine
SMILESCC(F)(F)C(F)(F)c1ncn2c1CN=C(c1ccccc1)c1cc(Br)ccc1-2
InChIInChI=1S/C20H14BrF4N3/c1-19(22,23)20(24,25)18-16-10-26-17(12-5-3-2-4-6-12)14-9-13(21)7-8-15(14)28(16)11-27-18/h2-9,11H,10H2,1H3
InChIKeyDDHFSLBVAOFIQS-UHFFFAOYSA-N
XLogP5.73
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.25
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-phenyl-3-(1,1,2,2-tetrafluoropropyl)-4H-imidazo[1,5-a][1,4]benzodiazepine?
The IUPAC name of 8-bromo-6-phenyl-3-(1,1,2,2-tetrafluoropropyl)-4H-imidazo[1,5-a][1,4]benzodiazepine (CID 89212039) is 8-bromo-6-phenyl-3-(1,1,2,2-tetrafluoropropyl)-4H-imidazo[1,5-a][1,4]benzodiazepine.
What is the SMILES notation for 8-bromo-6-phenyl-3-(1,1,2,2-tetrafluoropropyl)-4H-imidazo[1,5-a][1,4]benzodiazepine?
The canonical SMILES for 8-bromo-6-phenyl-3-(1,1,2,2-tetrafluoropropyl)-4H-imidazo[1,5-a][1,4]benzodiazepine is CC(F)(F)C(F)(F)c1ncn2c1CN=C(c1ccccc1)c1cc(Br)ccc1-2.
What is the InChIKey of 8-bromo-6-phenyl-3-(1,1,2,2-tetrafluoropropyl)-4H-imidazo[1,5-a][1,4]benzodiazepine?
The InChIKey is DDHFSLBVAOFIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF4N3/c1-19(22,23)20(24,25)18-16-10-26-17(12-5-3-2-4-6-12)14-9-13(21)7-8-15(14)28(16)11-27-18/h2-9,11H,10H2,1H3.
What are the key properties of 8-bromo-6-phenyl-3-(1,1,2,2-tetrafluoropropyl)-4H-imidazo[1,5-a][1,4]benzodiazepine?
8-bromo-6-phenyl-3-(1,1,2,2-tetrafluoropropyl)-4H-imidazo[1,5-a][1,4]benzodiazepine has a molecular weight of 452.25 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-phenyl-3-(1,1,2,2-tetrafluoropropyl)-4H-imidazo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 89212039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).