2,2,2-trifluoroethyl 3-[2-methoxy-N-methyl-5-(2-trimethylsilylethynyl)anilino]propane-1-sulfonate

C18H26F3NO4SSi — CID 174005070

IUPAC2,2,2-trifluoroethyl 3-[2-methoxy-N-methyl-5-(2-trimethylsilylethynyl)anilino]propane-1-sulfonate
SMILESCOc1ccc(C#C[Si](C)(C)C)cc1N(C)CCCS(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C18H26F3NO4SSi/c1-22(10-6-11-27(23,24)26-14-18(19,20)21)16-13-15(7-8-17(16)25-2)9-12-28(3,4)5/h7-8,13H,6,10-11,14H2,1-5H3
InChIKeyZKMGTRRLZGOYAV-UHFFFAOYSA-N
MW437.56 g/mol
LogP3.66
Rot. Bonds8

About 2,2,2-trifluoroethyl 3-[2-methoxy-N-methyl-5-(2-trimethylsilylethynyl)anilino]propane-1-sulfonate

2,2,2-trifluoroethyl 3-[2-methoxy-N-methyl-5-(2-trimethylsilylethynyl)anilino]propane-1-sulfonate (PubChem CID 174005070) has the molecular formula C18H26F3NO4SSi and a molecular weight of 437.56 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-[2-methoxy-N-methyl-5-(2-trimethylsilylethynyl)anilino]propane-1-sulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-[2-methoxy-N-methyl-5-(2-trimethylsilylethynyl)anilino]propane-1-sulfonate
PubChem CID174005070
Molecular FormulaC18H26F3NO4SSi
Molecular Weight437.56 g/mol
Exact Mass437.13
IUPAC Name2,2,2-trifluoroethyl 3-[2-methoxy-N-methyl-5-(2-trimethylsilylethynyl)anilino]propane-1-sulfonate
SMILESCOc1ccc(C#C[Si](C)(C)C)cc1N(C)CCCS(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C18H26F3NO4SSi/c1-22(10-6-11-27(23,24)26-14-18(19,20)21)16-13-15(7-8-17(16)25-2)9-12-28(3,4)5/h7-8,13H,6,10-11,14H2,1-5H3
InChIKeyZKMGTRRLZGOYAV-UHFFFAOYSA-N
XLogP3.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-methoxy-3-[methyl-[3-(2,2,2-trifluoroethoxysulfanyl)propyl]amino]phenyl]ethynyl thiohypoiodite
CID 163273160
2-methoxy-N,5-dimethyl-N-[3-(2,2,2-trifluoroethoxysulfanyl)propyl]aniline
CID 167044977
trimethyl-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]silane
CID 121003520
1-[2-methoxy-5-(2-trimethylsilylethynyl)phenyl]ethanone
CID 70149856
5-bromo-2-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 115257749
5-chloro-2-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 115257735
2-[2-(dimethylamino)ethoxy]-5-(2-trimethylsilylethynyl)aniline
CID 69338150
4-(5-tert-butyl-2-methoxy-N-methylanilino)butan-1-ol
CID 115217458
5-(2,5-dimethoxy-N-methylanilino)pentan-2-one
CID 115236316
4-(2,5-dimethoxy-N-methylanilino)butan-1-ol
CID 115217449
3-(5-bromo-2-methoxy-N-methylanilino)propane-1-thiol
CID 115224713
N'-(2-methoxy-5-methylphenyl)-N'-methylbutane-1,4-diamine
CID 94259004

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-[2-methoxy-N-methyl-5-(2-trimethylsilylethynyl)anilino]propane-1-sulfonate?
The IUPAC name of 2,2,2-trifluoroethyl 3-[2-methoxy-N-methyl-5-(2-trimethylsilylethynyl)anilino]propane-1-sulfonate (CID 174005070) is 2,2,2-trifluoroethyl 3-[2-methoxy-N-methyl-5-(2-trimethylsilylethynyl)anilino]propane-1-sulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-[2-methoxy-N-methyl-5-(2-trimethylsilylethynyl)anilino]propane-1-sulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-[2-methoxy-N-methyl-5-(2-trimethylsilylethynyl)anilino]propane-1-sulfonate is COc1ccc(C#C[Si](C)(C)C)cc1N(C)CCCS(=O)(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 3-[2-methoxy-N-methyl-5-(2-trimethylsilylethynyl)anilino]propane-1-sulfonate?
The InChIKey is ZKMGTRRLZGOYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3NO4SSi/c1-22(10-6-11-27(23,24)26-14-18(19,20)21)16-13-15(7-8-17(16)25-2)9-12-28(3,4)5/h7-8,13H,6,10-11,14H2,1-5H3.
What are the key properties of 2,2,2-trifluoroethyl 3-[2-methoxy-N-methyl-5-(2-trimethylsilylethynyl)anilino]propane-1-sulfonate?
2,2,2-trifluoroethyl 3-[2-methoxy-N-methyl-5-(2-trimethylsilylethynyl)anilino]propane-1-sulfonate has a molecular weight of 437.56 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-[2-methoxy-N-methyl-5-(2-trimethylsilylethynyl)anilino]propane-1-sulfonate is sourced from PubChem (CID 174005070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).