2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-triethylsilyloxyethanamine

C21H34Cl2F3NO3Si — CID 123999425

IUPAC2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-triethylsilyloxyethanamine
SMILESCC[Si](CC)(CC)OC(CNCCOC(C)(C)C)c1c(Cl)cc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C21H34Cl2F3NO3Si/c1-7-31(8-2,9-3)30-18(14-27-10-11-28-20(4,5)6)19-16(22)12-15(13-17(19)23)29-21(24,25)26/h12-13,18,27H,7-11,14H2,1-6H3
InChIKeyDXLSOSDKQVHSBH-UHFFFAOYSA-N
MW504.49 g/mol
LogP7.36
Rot. Bonds12

About 2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-triethylsilyloxyethanamine

2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-triethylsilyloxyethanamine (PubChem CID 123999425) has the molecular formula C21H34Cl2F3NO3Si and a molecular weight of 504.49 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-triethylsilyloxyethanamine.

Molecular Properties

Compound Name2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-triethylsilyloxyethanamine
PubChem CID123999425
Molecular FormulaC21H34Cl2F3NO3Si
Molecular Weight504.49 g/mol
Exact Mass503.16
IUPAC Name2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-triethylsilyloxyethanamine
SMILESCC[Si](CC)(CC)OC(CNCCOC(C)(C)C)c1c(Cl)cc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C21H34Cl2F3NO3Si/c1-7-31(8-2,9-3)30-18(14-27-10-11-28-20(4,5)6)19-16(22)12-15(13-17(19)23)29-21(24,25)26/h12-13,18,27H,7-11,14H2,1-6H3
InChIKeyDXLSOSDKQVHSBH-UHFFFAOYSA-N
XLogP7.36
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-triethylsilyloxyethanamine?
The IUPAC name of 2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-triethylsilyloxyethanamine (CID 123999425) is 2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-triethylsilyloxyethanamine.
What is the SMILES notation for 2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-triethylsilyloxyethanamine?
The canonical SMILES for 2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-triethylsilyloxyethanamine is CC[Si](CC)(CC)OC(CNCCOC(C)(C)C)c1c(Cl)cc(OC(F)(F)F)cc1Cl.
What is the InChIKey of 2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-triethylsilyloxyethanamine?
The InChIKey is DXLSOSDKQVHSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34Cl2F3NO3Si/c1-7-31(8-2,9-3)30-18(14-27-10-11-28-20(4,5)6)19-16(22)12-15(13-17(19)23)29-21(24,25)26/h12-13,18,27H,7-11,14H2,1-6H3.
What are the key properties of 2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-triethylsilyloxyethanamine?
2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-triethylsilyloxyethanamine has a molecular weight of 504.49 g/mol, XLogP of 7.36, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-triethylsilyloxyethanamine is sourced from PubChem (CID 123999425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).