1-[4-(difluoromethoxy)phenyl]-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide

C21H23BrF2N2O3 — CID 45136235

About 1-[4-(difluoromethoxy)phenyl]-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide

1-[4-(difluoromethoxy)phenyl]-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide (PubChem CID 45136235) has the molecular formula C21H23BrF2N2O3 and a molecular weight of 469.33 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide.

Molecular Properties

• Compound Name: 1-[4-(difluoromethoxy)phenyl]-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
• PubChem CID: 45136235
• Molecular Formula: C21H23BrF2N2O3
• Molecular Weight: 469.33 g/mol
• Exact Mass: 468.09
• IUPAC Name: 1-[4-(difluoromethoxy)phenyl]-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
• SMILES: Br.COc1ccccc1N(CC(=O)c1ccc(OC(F)F)cc1)C1=NCCCC1
• InChI: InChI=1S/C21H22F2N2O3.BrH/c1-27-19-7-3-2-6-17(19)25(20-8-4-5-13-24-20)14-18(26)15-9-11-16(12-10-15)28-21(22)23;/h2-3,6-7,9-12,21H,4-5,8,13-14H2,1H3;1H
• InChIKey: WIURZOOEJQDVJZ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.33
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide?

The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide (CID 45136235) is 1-[4-(difluoromethoxy)phenyl]-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide.

What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide?

The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide is Br.COc1ccccc1N(CC(=O)c1ccc(OC(F)F)cc1)C1=NCCCC1.

What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide?

The InChIKey is WIURZOOEJQDVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O3.BrH/c1-27-19-7-3-2-6-17(19)25(20-8-4-5-13-24-20)14-18(26)15-9-11-16(12-10-15)28-21(22)23;/h2-3,6-7,9-12,21H,4-5,8,13-14H2,1H3;1H.

What are the key properties of 1-[4-(difluoromethoxy)phenyl]-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide?

1-[4-(difluoromethoxy)phenyl]-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide has a molecular weight of 469.33 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(difluoromethoxy)phenyl]-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide is sourced from PubChem (CID 45136235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).