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

C27H45ClF2N2O2Si — CID 172541642

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

[2-[4-[(4aS,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chlorophenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane (PubChem CID 172541642) has the molecular formula C27H45ClF2N2O2Si and a molecular weight of 531.20 g/mol. Its IUPAC name is [2-[4-[(4aS,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chlorophenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: [2-[4-[(4aS,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chlorophenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane
• PubChem CID: 172541642
• Molecular Formula: C27H45ClF2N2O2Si
• Molecular Weight: 531.20 g/mol
• Exact Mass: 530.29
• IUPAC Name: [2-[4-[(4aS,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chlorophenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane
• SMILES: CC(C)[Si](OCC(F)(F)Oc1ccc(N2CC(C)(C)N[C@H]3CCCC[C@@H]32)cc1Cl)(C(C)C)C(C)C
• InChI: InChI=1S/C27H45ClF2N2O2Si/c1-18(2)35(19(3)4,20(5)6)33-17-27(29,30)34-25-14-13-21(15-22(25)28)32-16-26(7,8)31-23-11-9-10-12-24(23)32/h13-15,18-20,23-24,31H,9-12,16-17H2,1-8H3/t23-,24-/m0/s1
• InChIKey: FHOJOSIEMUTWQJ-ZEQRLZLVSA-N
• XLogP: 8.00
• 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	531.20
LogP ≤ 5	8.00
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-[(4aS,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chlorophenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane?

The IUPAC name of [2-[4-[(4aS,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chlorophenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane (CID 172541642) is [2-[4-[(4aS,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chlorophenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane.

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

The canonical SMILES for [2-[4-[(4aS,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chlorophenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane is CC(C)[Si](OCC(F)(F)Oc1ccc(N2CC(C)(C)N[C@H]3CCCC[C@@H]32)cc1Cl)(C(C)C)C(C)C.

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

The InChIKey is FHOJOSIEMUTWQJ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H45ClF2N2O2Si/c1-18(2)35(19(3)4,20(5)6)33-17-27(29,30)34-25-14-13-21(15-22(25)28)32-16-26(7,8)31-23-11-9-10-12-24(23)32/h13-15,18-20,23-24,31H,9-12,16-17H2,1-8H3/t23-,24-/m0/s1.

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

[2-[4-[(4aS,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chlorophenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane has a molecular weight of 531.20 g/mol, XLogP of 8.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[(4aS,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chlorophenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane is sourced from PubChem (CID 172541642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).