5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine

C22H19F4N3 — CID 66963950

IUPAC5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine
SMILESCN1CCC(c2ccc(F)cc2)c2ccc(-c3ccc(C(F)(F)F)nn3)cc2C1
InChIInChI=1S/C22H19F4N3/c1-29-11-10-19(14-2-5-17(23)6-3-14)18-7-4-15(12-16(18)13-29)20-8-9-21(28-27-20)22(24,25)26/h2-9,12,19H,10-11,13H2,1H3
InChIKeyQYPQFLGMYHGTFB-UHFFFAOYSA-N
MW401.41 g/mol
LogP5.27
Rot. Bonds2

About 5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine

5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 66963950) has the molecular formula C22H19F4N3 and a molecular weight of 401.41 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID66963950
Molecular FormulaC22H19F4N3
Molecular Weight401.41 g/mol
Exact Mass401.15
IUPAC Name5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine
SMILESCN1CCC(c2ccc(F)cc2)c2ccc(-c3ccc(C(F)(F)F)nn3)cc2C1
InChIInChI=1S/C22H19F4N3/c1-29-11-10-19(14-2-5-17(23)6-3-14)18-7-4-15(12-16(18)13-29)20-8-9-21(28-27-20)22(24,25)26/h2-9,12,19H,10-11,13H2,1H3
InChIKeyQYPQFLGMYHGTFB-UHFFFAOYSA-N
XLogP5.27
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.41
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine (CID 66963950) is 5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for 5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine is CN1CCC(c2ccc(F)cc2)c2ccc(-c3ccc(C(F)(F)F)nn3)cc2C1.
What is the InChIKey of 5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is QYPQFLGMYHGTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3/c1-29-11-10-19(14-2-5-17(23)6-3-14)18-7-4-15(12-16(18)13-29)20-8-9-21(28-27-20)22(24,25)26/h2-9,12,19H,10-11,13H2,1H3.
What are the key properties of 5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine?
5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 401.41 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 66963950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).