(2S,4aR,8aR)-4-[3-chloro-4-(difluoromethoxy)-5-fluorophenyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline

C16H20ClF3N2O — CID 71746486

IUPAC(2S,4aR,8aR)-4-[3-chloro-4-(difluoromethoxy)-5-fluorophenyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
SMILESC[C@H]1CN(c2cc(F)c(OC(F)F)c(Cl)c2)[C@@H]2CCCC[C@H]2N1
InChIInChI=1S/C16H20ClF3N2O/c1-9-8-22(14-5-3-2-4-13(14)21-9)10-6-11(17)15(12(18)7-10)23-16(19)20/h6-7,9,13-14,16,21H,2-5,8H2,1H3/t9-,13+,14+/m0/s1
InChIKeyRAHZBDPJYBIGEH-CUOATXAZSA-N
MW348.80 g/mol
LogP4.19
Rot. Bonds3

About (2S,4aR,8aR)-4-[3-chloro-4-(difluoromethoxy)-5-fluorophenyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline

(2S,4aR,8aR)-4-[3-chloro-4-(difluoromethoxy)-5-fluorophenyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline (PubChem CID 71746486) has the molecular formula C16H20ClF3N2O and a molecular weight of 348.80 g/mol. Its IUPAC name is (2S,4aR,8aR)-4-[3-chloro-4-(difluoromethoxy)-5-fluorophenyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline.

Molecular Properties

Compound Name(2S,4aR,8aR)-4-[3-chloro-4-(difluoromethoxy)-5-fluorophenyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
PubChem CID71746486
Molecular FormulaC16H20ClF3N2O
Molecular Weight348.80 g/mol
Exact Mass348.12
IUPAC Name(2S,4aR,8aR)-4-[3-chloro-4-(difluoromethoxy)-5-fluorophenyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
SMILESC[C@H]1CN(c2cc(F)c(OC(F)F)c(Cl)c2)[C@@H]2CCCC[C@H]2N1
InChIInChI=1S/C16H20ClF3N2O/c1-9-8-22(14-5-3-2-4-13(14)21-9)10-6-11(17)15(12(18)7-10)23-16(19)20/h6-7,9,13-14,16,21H,2-5,8H2,1H3/t9-,13+,14+/m0/s1
InChIKeyRAHZBDPJYBIGEH-CUOATXAZSA-N
XLogP4.19
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.80
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,8aR)-4-[3-chloro-4-(difluoromethoxy)-5-fluorophenyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
The IUPAC name of (2S,4aR,8aR)-4-[3-chloro-4-(difluoromethoxy)-5-fluorophenyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline (CID 71746486) is (2S,4aR,8aR)-4-[3-chloro-4-(difluoromethoxy)-5-fluorophenyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline.
What is the SMILES notation for (2S,4aR,8aR)-4-[3-chloro-4-(difluoromethoxy)-5-fluorophenyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
The canonical SMILES for (2S,4aR,8aR)-4-[3-chloro-4-(difluoromethoxy)-5-fluorophenyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline is C[C@H]1CN(c2cc(F)c(OC(F)F)c(Cl)c2)[C@@H]2CCCC[C@H]2N1.
What is the InChIKey of (2S,4aR,8aR)-4-[3-chloro-4-(difluoromethoxy)-5-fluorophenyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
The InChIKey is RAHZBDPJYBIGEH-CUOATXAZSA-N. The full InChI is InChI=1S/C16H20ClF3N2O/c1-9-8-22(14-5-3-2-4-13(14)21-9)10-6-11(17)15(12(18)7-10)23-16(19)20/h6-7,9,13-14,16,21H,2-5,8H2,1H3/t9-,13+,14+/m0/s1.
What are the key properties of (2S,4aR,8aR)-4-[3-chloro-4-(difluoromethoxy)-5-fluorophenyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
(2S,4aR,8aR)-4-[3-chloro-4-(difluoromethoxy)-5-fluorophenyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline has a molecular weight of 348.80 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,8aR)-4-[3-chloro-4-(difluoromethoxy)-5-fluorophenyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline is sourced from PubChem (CID 71746486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).