2-phenyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine

C21H16F3N3 — CID 91493193

IUPAC2-phenyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)CN(c2ccccc2)CC=C3)nn1
InChIInChI=1S/C21H16F3N3/c22-21(23,24)20-11-10-19(25-26-20)16-9-8-15-5-4-12-27(14-17(15)13-16)18-6-2-1-3-7-18/h1-11,13H,12,14H2
InChIKeyWAJFPVKGSLNOGO-UHFFFAOYSA-N
MW367.37 g/mol
LogP5.20
Rot. Bonds2

About 2-phenyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine

2-phenyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine (PubChem CID 91493193) has the molecular formula C21H16F3N3 and a molecular weight of 367.37 g/mol. Its IUPAC name is 2-phenyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine.

Molecular Properties

Compound Name2-phenyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine
PubChem CID91493193
Molecular FormulaC21H16F3N3
Molecular Weight367.37 g/mol
Exact Mass367.13
IUPAC Name2-phenyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)CN(c2ccccc2)CC=C3)nn1
InChIInChI=1S/C21H16F3N3/c22-21(23,24)20-11-10-19(25-26-20)16-9-8-15-5-4-12-27(14-17(15)13-16)18-6-2-1-3-7-18/h1-11,13H,12,14H2
InChIKeyWAJFPVKGSLNOGO-UHFFFAOYSA-N
XLogP5.20
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.37
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine?
The IUPAC name of 2-phenyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine (CID 91493193) is 2-phenyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine.
What is the SMILES notation for 2-phenyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine?
The canonical SMILES for 2-phenyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine is FC(F)(F)c1ccc(-c2ccc3c(c2)CN(c2ccccc2)CC=C3)nn1.
What is the InChIKey of 2-phenyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine?
The InChIKey is WAJFPVKGSLNOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3/c22-21(23,24)20-11-10-19(25-26-20)16-9-8-15-5-4-12-27(14-17(15)13-16)18-6-2-1-3-7-18/h1-11,13H,12,14H2.
What are the key properties of 2-phenyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine?
2-phenyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine has a molecular weight of 367.37 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine is sourced from PubChem (CID 91493193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).