[2-[4-(3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-3-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane

C28H48F2N2O2Si — CID 171108512

About [2-[4-(3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-3-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane

[2-[4-(3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-3-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane (PubChem CID 171108512) has the molecular formula C28H48F2N2O2Si and a molecular weight of 510.79 g/mol. Its IUPAC name is [2-[4-(3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-3-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: [2-[4-(3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-3-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane
• PubChem CID: 171108512
• Molecular Formula: C28H48F2N2O2Si
• Molecular Weight: 510.79 g/mol
• Exact Mass: 510.35
• IUPAC Name: [2-[4-(3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-3-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane
• SMILES: Cc1cc(OC(F)(F)CO[Si](C(C)C)(C(C)C)C(C)C)ccc1N1CC(C)(C)NC2CCCCC21
• InChI: InChI=1S/C28H48F2N2O2Si/c1-19(2)35(20(3)4,21(5)6)33-18-28(29,30)34-23-14-15-25(22(7)16-23)32-17-27(8,9)31-24-12-10-11-13-26(24)32/h14-16,19-21,24,26,31H,10-13,17-18H2,1-9H3
• InChIKey: WCRWATKKLHFLOP-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 33.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.79
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-3-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane?

The IUPAC name of [2-[4-(3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-3-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane (CID 171108512) is [2-[4-(3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-3-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane.

What is the SMILES notation for [2-[4-(3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-3-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane?

The canonical SMILES for [2-[4-(3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-3-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane is Cc1cc(OC(F)(F)CO[Si](C(C)C)(C(C)C)C(C)C)ccc1N1CC(C)(C)NC2CCCCC21.

What is the InChIKey of [2-[4-(3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-3-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane?

The InChIKey is WCRWATKKLHFLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48F2N2O2Si/c1-19(2)35(20(3)4,21(5)6)33-18-28(29,30)34-23-14-15-25(22(7)16-23)32-17-27(8,9)31-24-12-10-11-13-26(24)32/h14-16,19-21,24,26,31H,10-13,17-18H2,1-9H3.

What are the key properties of [2-[4-(3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-3-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane?

[2-[4-(3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-3-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane has a molecular weight of 510.79 g/mol, XLogP of 7.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-3-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane is sourced from PubChem (CID 171108512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).