N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-methylsulfanyl-3-(trifluoromethyl)aniline

C20H26F3NOSSi — CID 140666711

IUPACN-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-methylsulfanyl-3-(trifluoromethyl)aniline
SMILESCSc1ccc(Nc2ccc(O[Si](C)(C)C(C)(C)C)cc2)cc1C(F)(F)F
InChIInChI=1S/C20H26F3NOSSi/c1-19(2,3)27(5,6)25-16-10-7-14(8-11-16)24-15-9-12-18(26-4)17(13-15)20(21,22)23/h7-13,24H,1-6H3
InChIKeyHFZVBQHGHNJTPT-UHFFFAOYSA-N
MW413.58 g/mol
LogP7.55
Rot. Bonds5

About N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-methylsulfanyl-3-(trifluoromethyl)aniline

N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-methylsulfanyl-3-(trifluoromethyl)aniline (PubChem CID 140666711) has the molecular formula C20H26F3NOSSi and a molecular weight of 413.58 g/mol. Its IUPAC name is N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-methylsulfanyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-methylsulfanyl-3-(trifluoromethyl)aniline
PubChem CID140666711
Molecular FormulaC20H26F3NOSSi
Molecular Weight413.58 g/mol
Exact Mass413.15
IUPAC NameN-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-methylsulfanyl-3-(trifluoromethyl)aniline
SMILESCSc1ccc(Nc2ccc(O[Si](C)(C)C(C)(C)C)cc2)cc1C(F)(F)F
InChIInChI=1S/C20H26F3NOSSi/c1-19(2,3)27(5,6)25-16-10-7-14(8-11-16)24-15-9-12-18(26-4)17(13-15)20(21,22)23/h7-13,24H,1-6H3
InChIKeyHFZVBQHGHNJTPT-UHFFFAOYSA-N
XLogP7.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.58
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-(2-chloroethoxy)aniline
CID 142566635
N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-methyl-3,4-dihydro-2H-quinolin-6-amine
CID 140666668
N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(oxetan-3-yl)pyrazol-4-amine
CID 131733317
N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1H-pyrazol-5-amine
CID 67009063
tert-butyl-[3-chloro-4-fluoro-5-(trifluoromethyl)phenoxy]-dimethylsilane
CID 125115885
tert-butyl-dimethyl-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]silane
CID 59440862
tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxyphenoxy]-dimethylsilane
CID 15185639
3-(aminomethyl)-N-methyl-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]aniline
CID 23378692
[2-bromo-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethoxy]-tert-butyl-dimethylsilane
CID 169498256
4-[tert-butyl(dimethyl)silyl]oxy-3-chloro-N-(4-methylphenyl)aniline
CID 141428127
[4-bromo-3-(trifluoromethoxy)phenoxy]-tert-butyl-dimethylsilane
CID 167714340
2-[5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 123547238

Frequently Asked Questions

What is the IUPAC name of N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-methylsulfanyl-3-(trifluoromethyl)aniline?
The IUPAC name of N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-methylsulfanyl-3-(trifluoromethyl)aniline (CID 140666711) is N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-methylsulfanyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-methylsulfanyl-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-methylsulfanyl-3-(trifluoromethyl)aniline is CSc1ccc(Nc2ccc(O[Si](C)(C)C(C)(C)C)cc2)cc1C(F)(F)F.
What is the InChIKey of N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-methylsulfanyl-3-(trifluoromethyl)aniline?
The InChIKey is HFZVBQHGHNJTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3NOSSi/c1-19(2,3)27(5,6)25-16-10-7-14(8-11-16)24-15-9-12-18(26-4)17(13-15)20(21,22)23/h7-13,24H,1-6H3.
What are the key properties of N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-methylsulfanyl-3-(trifluoromethyl)aniline?
N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-methylsulfanyl-3-(trifluoromethyl)aniline has a molecular weight of 413.58 g/mol, XLogP of 7.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-methylsulfanyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 140666711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).