N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylphenyl)ethyl]-1,1,1-trifluoromethanesulfonamide

C16H26F3NO3SSi — CID 166446320

IUPACN-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylphenyl)ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESCc1ccccc1[C@H](CO[Si](C)(C)C(C)(C)C)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H26F3NO3SSi/c1-12-9-7-8-10-13(12)14(20-24(21,22)16(17,18)19)11-23-25(5,6)15(2,3)4/h7-10,14,20H,11H2,1-6H3/t14-/m0/s1
InChIKeyZSMMIYGSLSZZEE-AWEZNQCLSA-N
MW397.54 g/mol
LogP4.50
Rot. Bonds6

About N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylphenyl)ethyl]-1,1,1-trifluoromethanesulfonamide

N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylphenyl)ethyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 166446320) has the molecular formula C16H26F3NO3SSi and a molecular weight of 397.54 g/mol. Its IUPAC name is N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylphenyl)ethyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylphenyl)ethyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID166446320
Molecular FormulaC16H26F3NO3SSi
Molecular Weight397.54 g/mol
Exact Mass397.14
IUPAC NameN-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylphenyl)ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESCc1ccccc1[C@H](CO[Si](C)(C)C(C)(C)C)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H26F3NO3SSi/c1-12-9-7-8-10-13(12)14(20-24(21,22)16(17,18)19)11-23-25(5,6)15(2,3)4/h7-10,14,20H,11H2,1-6H3/t14-/m0/s1
InChIKeyZSMMIYGSLSZZEE-AWEZNQCLSA-N
XLogP4.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylphenyl)ethyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylphenyl)ethyl]-1,1,1-trifluoromethanesulfonamide (CID 166446320) is N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylphenyl)ethyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylphenyl)ethyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylphenyl)ethyl]-1,1,1-trifluoromethanesulfonamide is Cc1ccccc1[C@H](CO[Si](C)(C)C(C)(C)C)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylphenyl)ethyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is ZSMMIYGSLSZZEE-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H26F3NO3SSi/c1-12-9-7-8-10-13(12)14(20-24(21,22)16(17,18)19)11-23-25(5,6)15(2,3)4/h7-10,14,20H,11H2,1-6H3/t14-/m0/s1.
What are the key properties of N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylphenyl)ethyl]-1,1,1-trifluoromethanesulfonamide?
N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylphenyl)ethyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 397.54 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylphenyl)ethyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 166446320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).