2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-[hydroxy(dimethyl)-λ4-sulfanyl]-1-phenylethanimine

C20H21F6NO2S — CID 90967681

About 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-[hydroxy(dimethyl)-λ4-sulfanyl]-1-phenylethanimine

2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-[hydroxy(dimethyl)-λ4-sulfanyl]-1-phenylethanimine (PubChem CID 90967681) has the molecular formula C20H21F6NO2S and a molecular weight of 453.45 g/mol. Its IUPAC name is 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-[hydroxy(dimethyl)-λ4-sulfanyl]-1-phenylethanimine.

Molecular Properties

• Compound Name: 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-[hydroxy(dimethyl)-λ4-sulfanyl]-1-phenylethanimine
• PubChem CID: 90967681
• Molecular Formula: C20H21F6NO2S
• Molecular Weight: 453.45 g/mol
• Exact Mass: 453.12
• IUPAC Name: 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-[hydroxy(dimethyl)-λ4-sulfanyl]-1-phenylethanimine
• SMILES: C[C@@H](OCC(=NS(C)(C)O)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C20H21F6NO2S/c1-13(15-9-16(19(21,22)23)11-17(10-15)20(24,25)26)29-12-18(27-30(2,3)28)14-7-5-4-6-8-14/h4-11,13,28H,12H2,1-3H3/t13-/m1/s1
• InChIKey: HRCXZPSHUQTUHR-CYBMUJFWSA-N
• XLogP: 6.74
• TPSA: 41.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.45
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-[hydroxy(dimethyl)-λ4-sulfanyl]-1-phenylethanimine?

The IUPAC name of 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-[hydroxy(dimethyl)-λ4-sulfanyl]-1-phenylethanimine (CID 90967681) is 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-[hydroxy(dimethyl)-λ4-sulfanyl]-1-phenylethanimine.

What is the SMILES notation for 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-[hydroxy(dimethyl)-λ4-sulfanyl]-1-phenylethanimine?

The canonical SMILES for 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-[hydroxy(dimethyl)-λ4-sulfanyl]-1-phenylethanimine is C[C@@H](OCC(=NS(C)(C)O)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-[hydroxy(dimethyl)-λ4-sulfanyl]-1-phenylethanimine?

The InChIKey is HRCXZPSHUQTUHR-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21F6NO2S/c1-13(15-9-16(19(21,22)23)11-17(10-15)20(24,25)26)29-12-18(27-30(2,3)28)14-7-5-4-6-8-14/h4-11,13,28H,12H2,1-3H3/t13-/m1/s1.

What are the key properties of 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-[hydroxy(dimethyl)-λ4-sulfanyl]-1-phenylethanimine?

2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-[hydroxy(dimethyl)-λ4-sulfanyl]-1-phenylethanimine has a molecular weight of 453.45 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-[hydroxy(dimethyl)-λ4-sulfanyl]-1-phenylethanimine is sourced from PubChem (CID 90967681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).