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

C22H18ClF4N3 — CID 66763572

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

5-(4-chloro-3-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 66763572) has the molecular formula C22H18ClF4N3 and a molecular weight of 435.85 g/mol. Its IUPAC name is 5-(4-chloro-3-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

• Compound Name: 5-(4-chloro-3-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine
• PubChem CID: 66763572
• Molecular Formula: C22H18ClF4N3
• Molecular Weight: 435.85 g/mol
• Exact Mass: 435.11
• IUPAC Name: 5-(4-chloro-3-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine
• SMILES: CN1CCC(c2ccc(Cl)c(F)c2)c2ccc(-c3ccc(C(F)(F)F)nn3)cc2C1
• InChI: InChI=1S/C22H18ClF4N3/c1-30-9-8-17(13-3-5-18(23)19(24)11-13)16-4-2-14(10-15(16)12-30)20-6-7-21(29-28-20)22(25,26)27/h2-7,10-11,17H,8-9,12H2,1H3
• InChIKey: NIUCKZJHOGQGPF-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 29.02 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.85
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine?

The IUPAC name of 5-(4-chloro-3-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine (CID 66763572) is 5-(4-chloro-3-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine.

What is the SMILES notation for 5-(4-chloro-3-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine?

The canonical SMILES for 5-(4-chloro-3-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine is CN1CCC(c2ccc(Cl)c(F)c2)c2ccc(-c3ccc(C(F)(F)F)nn3)cc2C1.

What is the InChIKey of 5-(4-chloro-3-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine?

The InChIKey is NIUCKZJHOGQGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF4N3/c1-30-9-8-17(13-3-5-18(23)19(24)11-13)16-4-2-14(10-15(16)12-30)20-6-7-21(29-28-20)22(25,26)27/h2-7,10-11,17H,8-9,12H2,1H3.

What are the key properties of 5-(4-chloro-3-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine?

5-(4-chloro-3-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 435.85 g/mol, XLogP of 5.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chloro-3-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 66763572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).