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

C20H21F6NO2S — CID 90967681

IUPAC2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-[hydroxy(dimethyl)-λ4-sulfanyl]-1-phenylethanimine
SMILESC[C@@H](OCC(=NS(C)(C)O)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=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
InChIKeyHRCXZPSHUQTUHR-CYBMUJFWSA-N
MW453.45 g/mol
LogP6.74
Rot. Bonds6

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 Name2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-[hydroxy(dimethyl)-λ4-sulfanyl]-1-phenylethanimine
PubChem CID90967681
Molecular FormulaC20H21F6NO2S
Molecular Weight453.45 g/mol
Exact Mass453.12
IUPAC Name2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-[hydroxy(dimethyl)-λ4-sulfanyl]-1-phenylethanimine
SMILESC[C@@H](OCC(=NS(C)(C)O)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=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
InChIKeyHRCXZPSHUQTUHR-CYBMUJFWSA-N
XLogP6.74
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.45
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).