4-[(1R)-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carbaldehyde;methanol;methoxyethane

C27H37F5N2O3 — CID 142945336

About 4-[(1R)-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carbaldehyde;methanol;methoxyethane

4-[(1R)-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carbaldehyde;methanol;methoxyethane (PubChem CID 142945336) has the molecular formula C27H37F5N2O3 and a molecular weight of 532.59 g/mol. Its IUPAC name is 4-[(1R)-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carbaldehyde;methanol;methoxyethane.

Molecular Properties

• Compound Name: 4-[(1R)-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carbaldehyde;methanol;methoxyethane
• PubChem CID: 142945336
• Molecular Formula: C27H37F5N2O3
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.27
• IUPAC Name: 4-[(1R)-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carbaldehyde;methanol;methoxyethane
• SMILES: CCC1CN([C@H](C)c2cc(C(F)F)cc(C(F)(F)F)c2)c2cc(C)c(C)cc2N1C=O.CCOC.CO
• InChI: InChI=1S/C23H25F5N2O.C3H8O.CH4O/c1-5-19-11-29(20-6-13(2)14(3)7-21(20)30(19)12-31)15(4)16-8-17(22(24)25)10-18(9-16)23(26,27)28;1-3-4-2;1-2/h6-10,12,15,19,22H,5,11H2,1-4H3;3H2,1-2H3;2H,1H3/t15-,19?;;/m1../s1
• InChIKey: NKTRMRGWXBQULA-FVEIQALCSA-N
• XLogP: 6.84
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carbaldehyde;methanol;methoxyethane?

The IUPAC name of 4-[(1R)-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carbaldehyde;methanol;methoxyethane (CID 142945336) is 4-[(1R)-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carbaldehyde;methanol;methoxyethane.

What is the SMILES notation for 4-[(1R)-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carbaldehyde;methanol;methoxyethane?

The canonical SMILES for 4-[(1R)-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carbaldehyde;methanol;methoxyethane is CCC1CN([C@H](C)c2cc(C(F)F)cc(C(F)(F)F)c2)c2cc(C)c(C)cc2N1C=O.CCOC.CO.

What is the InChIKey of 4-[(1R)-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carbaldehyde;methanol;methoxyethane?

The InChIKey is NKTRMRGWXBQULA-FVEIQALCSA-N. The full InChI is InChI=1S/C23H25F5N2O.C3H8O.CH4O/c1-5-19-11-29(20-6-13(2)14(3)7-21(20)30(19)12-31)15(4)16-8-17(22(24)25)10-18(9-16)23(26,27)28;1-3-4-2;1-2/h6-10,12,15,19,22H,5,11H2,1-4H3;3H2,1-2H3;2H,1H3/t15-,19?;;/m1../s1.

What are the key properties of 4-[(1R)-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carbaldehyde;methanol;methoxyethane?

4-[(1R)-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carbaldehyde;methanol;methoxyethane has a molecular weight of 532.59 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carbaldehyde;methanol;methoxyethane is sourced from PubChem (CID 142945336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).