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

C28H47F3N2O2Si — CID 172541651

IUPAC[2-[4-[(4aS,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-fluoro-6-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane
SMILESCc1cc(N2CC(C)(C)N[C@H]3CCCC[C@@H]32)cc(F)c1OC(F)(F)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C28H47F3N2O2Si/c1-18(2)36(19(3)4,20(5)6)34-17-28(30,31)35-26-21(7)14-22(15-23(26)29)33-16-27(8,9)32-24-12-10-11-13-25(24)33/h14-15,18-20,24-25,32H,10-13,16-17H2,1-9H3/t24-,25-/m0/s1
InChIKeyMUOXJNWSTHOJAY-DQEYMECFSA-N
MW528.78 g/mol
LogP7.80
Rot. Bonds9

About [2-[4-[(4aS,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-fluoro-6-methylphenoxy]-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-fluoro-6-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane (PubChem CID 172541651) has the molecular formula C28H47F3N2O2Si and a molecular weight of 528.78 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-fluoro-6-methylphenoxy]-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-fluoro-6-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane
PubChem CID172541651
Molecular FormulaC28H47F3N2O2Si
Molecular Weight528.78 g/mol
Exact Mass528.34
IUPAC Name[2-[4-[(4aS,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-fluoro-6-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane
SMILESCc1cc(N2CC(C)(C)N[C@H]3CCCC[C@@H]32)cc(F)c1OC(F)(F)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C28H47F3N2O2Si/c1-18(2)36(19(3)4,20(5)6)34-17-28(30,31)35-26-21(7)14-22(15-23(26)29)33-16-27(8,9)32-24-12-10-11-13-25(24)33/h14-15,18-20,24-25,32H,10-13,16-17H2,1-9H3/t24-,25-/m0/s1
InChIKeyMUOXJNWSTHOJAY-DQEYMECFSA-N
XLogP7.80
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.78
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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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-fluoro-6-methylphenoxy]-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-fluoro-6-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane (CID 172541651) is [2-[4-[(4aS,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-fluoro-6-methylphenoxy]-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-fluoro-6-methylphenoxy]-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-fluoro-6-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane is Cc1cc(N2CC(C)(C)N[C@H]3CCCC[C@@H]32)cc(F)c1OC(F)(F)CO[Si](C(C)C)(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-fluoro-6-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane?
The InChIKey is MUOXJNWSTHOJAY-DQEYMECFSA-N. The full InChI is InChI=1S/C28H47F3N2O2Si/c1-18(2)36(19(3)4,20(5)6)34-17-28(30,31)35-26-21(7)14-22(15-23(26)29)33-16-27(8,9)32-24-12-10-11-13-25(24)33/h14-15,18-20,24-25,32H,10-13,16-17H2,1-9H3/t24-,25-/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-fluoro-6-methylphenoxy]-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-fluoro-6-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane has a molecular weight of 528.78 g/mol, XLogP of 7.80, 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-fluoro-6-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane is sourced from PubChem (CID 172541651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).