4-bromo-2,6-difluorophenol;6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile

C55H50BBrF4N6O4 — CID 164949323

About 4-bromo-2,6-difluorophenol;6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile

4-bromo-2,6-difluorophenol;6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile (PubChem CID 164949323) has the molecular formula C55H50BBrF4N6O4 and a molecular weight of 1025.75 g/mol. Its IUPAC name is 4-bromo-2,6-difluorophenol;6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-bromo-2,6-difluorophenol;6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile
• PubChem CID: 164949323
• Molecular Formula: C55H50BBrF4N6O4
• Molecular Weight: 1025.75 g/mol
• Exact Mass: 1024.31
• IUPAC Name: 4-bromo-2,6-difluorophenol;6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile
• SMILES: C.CC(Nc1c(C#N)cnc2ccc(-c3cc(F)c(O)c(F)c3)cc12)c1ccccc1.CC(Nc1c(C#N)cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1.Oc1c(F)cc(Br)cc1F
• InChI: InChI=1S/C24H26BN3O2.C24H17F2N3O.C6H3BrF2O.CH4/c1-16(17-9-7-6-8-10-17)28-22-18(14-26)15-27-21-12-11-19(13-20(21)22)25-29-23(2,3)24(4,5)30-25;1-14(15-5-3-2-4-6-15)29-23-18(12-27)13-28-22-8-7-16(9-19(22)23)17-10-20(25)24(30)21(26)11-17;7-3-1-4(8)6(10)5(9)2-3;/h6-13,15-16H,1-5H3,(H,27,28);2-11,13-14,30H,1H3,(H,28,29);1-2,10H;1H4
• InChIKey: AHPGUHYIYNFFRR-UHFFFAOYSA-N
• XLogP: 13.58
• TPSA: 156.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.75
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-difluorophenol;6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile?

The IUPAC name of 4-bromo-2,6-difluorophenol;6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile (CID 164949323) is 4-bromo-2,6-difluorophenol;6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile.

What is the SMILES notation for 4-bromo-2,6-difluorophenol;6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile?

The canonical SMILES for 4-bromo-2,6-difluorophenol;6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile is C.CC(Nc1c(C#N)cnc2ccc(-c3cc(F)c(O)c(F)c3)cc12)c1ccccc1.CC(Nc1c(C#N)cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1.Oc1c(F)cc(Br)cc1F.

What is the InChIKey of 4-bromo-2,6-difluorophenol;6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile?

The InChIKey is AHPGUHYIYNFFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BN3O2.C24H17F2N3O.C6H3BrF2O.CH4/c1-16(17-9-7-6-8-10-17)28-22-18(14-26)15-27-21-12-11-19(13-20(21)22)25-29-23(2,3)24(4,5)30-25;1-14(15-5-3-2-4-6-15)29-23-18(12-27)13-28-22-8-7-16(9-19(22)23)17-10-20(25)24(30)21(26)11-17;7-3-1-4(8)6(10)5(9)2-3;/h6-13,15-16H,1-5H3,(H,27,28);2-11,13-14,30H,1H3,(H,28,29);1-2,10H;1H4.

What are the key properties of 4-bromo-2,6-difluorophenol;6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile?

4-bromo-2,6-difluorophenol;6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile has a molecular weight of 1025.75 g/mol, XLogP of 13.58, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2,6-difluorophenol;6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 164949323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).