ethyl 2-[4-[(4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-3-fluoro-2-methylphenoxy]-2,2-difluoroacetate

C21H29F3N2O3 — CID 166475646

IUPACethyl 2-[4-[(4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-3-fluoro-2-methylphenoxy]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)Oc1ccc(N2CC(C)(C)N[C@H]3CCCC[C@H]32)c(F)c1C
InChIInChI=1S/C21H29F3N2O3/c1-5-28-19(27)21(23,24)29-17-11-10-16(18(22)13(17)2)26-12-20(3,4)25-14-8-6-7-9-15(14)26/h10-11,14-15,25H,5-9,12H2,1-4H3/t14-,15+/m0/s1
InChIKeyNHDSPWWFRYIEFT-LSDHHAIUSA-N
MW414.47 g/mol
LogP4.17
Rot. Bonds5

About ethyl 2-[4-[(4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-3-fluoro-2-methylphenoxy]-2,2-difluoroacetate

ethyl 2-[4-[(4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-3-fluoro-2-methylphenoxy]-2,2-difluoroacetate (PubChem CID 166475646) has the molecular formula C21H29F3N2O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is ethyl 2-[4-[(4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-3-fluoro-2-methylphenoxy]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[4-[(4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-3-fluoro-2-methylphenoxy]-2,2-difluoroacetate
PubChem CID166475646
Molecular FormulaC21H29F3N2O3
Molecular Weight414.47 g/mol
Exact Mass414.21
IUPAC Nameethyl 2-[4-[(4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-3-fluoro-2-methylphenoxy]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)Oc1ccc(N2CC(C)(C)N[C@H]3CCCC[C@H]32)c(F)c1C
InChIInChI=1S/C21H29F3N2O3/c1-5-28-19(27)21(23,24)29-17-11-10-16(18(22)13(17)2)26-12-20(3,4)25-14-8-6-7-9-15(14)26/h10-11,14-15,25H,5-9,12H2,1-4H3/t14-,15+/m0/s1
InChIKeyNHDSPWWFRYIEFT-LSDHHAIUSA-N
XLogP4.17
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[(4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-3-fluoro-2-methylphenoxy]-2,2-difluoroacetate with MolForge

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Related Compounds

(4aR,8aR)-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 71745576
(4aS,8aS)-4-(4-ethoxy-3-methoxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride
CID 71747906
[2-[4-[(4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane
CID 172541609
(4aS,8aS)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 71747547
(8aS)-4-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 118474875
ethyl 2-(5-bromo-2-fluorophenoxy)-2,2-difluoroacetate
CID 114671586
[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
ethyl 2,2-difluoro-2-(2-propan-2-ylphenoxy)acetate
CID 66452195
ethyl 2-[2-bromo-6-fluoro-3-(trifluoromethyl)phenoxy]-2,2-difluoroacetate
CID 142287091
(4aR,8aR)-4-[4-(difluoromethyl)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride
CID 71745384
ethyl 2-(4-bromo-2-cyanophenoxy)-2,2-difluoroacetate
CID 83146122
ethyl 2-(4-chloronaphthalen-1-yl)oxy-2,2-difluoroacetate
CID 66452638

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-3-fluoro-2-methylphenoxy]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[4-[(4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-3-fluoro-2-methylphenoxy]-2,2-difluoroacetate (CID 166475646) is ethyl 2-[4-[(4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-3-fluoro-2-methylphenoxy]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[4-[(4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-3-fluoro-2-methylphenoxy]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[4-[(4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-3-fluoro-2-methylphenoxy]-2,2-difluoroacetate is CCOC(=O)C(F)(F)Oc1ccc(N2CC(C)(C)N[C@H]3CCCC[C@H]32)c(F)c1C.
What is the InChIKey of ethyl 2-[4-[(4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-3-fluoro-2-methylphenoxy]-2,2-difluoroacetate?
The InChIKey is NHDSPWWFRYIEFT-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H29F3N2O3/c1-5-28-19(27)21(23,24)29-17-11-10-16(18(22)13(17)2)26-12-20(3,4)25-14-8-6-7-9-15(14)26/h10-11,14-15,25H,5-9,12H2,1-4H3/t14-,15+/m0/s1.
What are the key properties of ethyl 2-[4-[(4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-3-fluoro-2-methylphenoxy]-2,2-difluoroacetate?
ethyl 2-[4-[(4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-3-fluoro-2-methylphenoxy]-2,2-difluoroacetate has a molecular weight of 414.47 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-3-fluoro-2-methylphenoxy]-2,2-difluoroacetate is sourced from PubChem (CID 166475646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).