N-[4-tert-butyl-2-(trifluoromethylsulfanyl)phenyl]-N-oxidohydroxylamine

C11H13F3NO2S- — CID 163808352

IUPACN-[4-tert-butyl-2-(trifluoromethylsulfanyl)phenyl]-N-oxidohydroxylamine
SMILESCC(C)(C)c1ccc(N([O-])O)c(SC(F)(F)F)c1
InChIInChI=1S/C11H13F3NO2S/c1-10(2,3)7-4-5-8(15(16)17)9(6-7)18-11(12,13)14/h4-6,16H,1-3H3/q-1
InChIKeyWUXNWOCZVNFKPM-UHFFFAOYSA-N
MW280.29 g/mol
LogP4.29
Rot. Bonds2

About N-[4-tert-butyl-2-(trifluoromethylsulfanyl)phenyl]-N-oxidohydroxylamine

N-[4-tert-butyl-2-(trifluoromethylsulfanyl)phenyl]-N-oxidohydroxylamine (PubChem CID 163808352) has the molecular formula C11H13F3NO2S- and a molecular weight of 280.29 g/mol. Its IUPAC name is N-[4-tert-butyl-2-(trifluoromethylsulfanyl)phenyl]-N-oxidohydroxylamine.

Molecular Properties

Compound NameN-[4-tert-butyl-2-(trifluoromethylsulfanyl)phenyl]-N-oxidohydroxylamine
PubChem CID163808352
Molecular FormulaC11H13F3NO2S-
Molecular Weight280.29 g/mol
Exact Mass280.06
IUPAC NameN-[4-tert-butyl-2-(trifluoromethylsulfanyl)phenyl]-N-oxidohydroxylamine
SMILESCC(C)(C)c1ccc(N([O-])O)c(SC(F)(F)F)c1
InChIInChI=1S/C11H13F3NO2S/c1-10(2,3)7-4-5-8(15(16)17)9(6-7)18-11(12,13)14/h4-6,16H,1-3H3/q-1
InChIKeyWUXNWOCZVNFKPM-UHFFFAOYSA-N
XLogP4.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-1-methyl-2-(trifluoromethylsulfanyl)benzene
CID 151565687
4-tert-butyl-1-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)benzene
CID 15655343
1-tert-butyl-4-(trifluoromethylsulfanyl)benzene
CID 138974007
2-[4-(trifluoromethylsulfanyl)phenyl]propane-1,2-diol
CID 101402310
1-tert-butyl-2-(trifluoromethylsulfanyl)benzene
CID 58989932
2,4-ditert-butyl-N-(2,4-ditert-butylphenyl)-N-dimethylphosphorylaniline
CID 171785277
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethylsulfanyl)aniline
CID 87631037
4-tert-butyl-1-(3,3-dimethylbut-1-en-2-yl)-2-methylsulfanylbenzene
CID 134414998
1,2-bis(trifluoromethylsulfanyl)benzene
CID 90684724
N-oxido-N-(2,4,6-tritert-butylphenyl)hydroxylamine
CID 163168730
N,2,4-tritert-butyl-N-(2-methylbutan-2-yl)aniline
CID 170193377
1-(4-tert-butyl-2-methylphenyl)-1-propan-2-ylhydrazine
CID 170213915

Frequently Asked Questions

What is the IUPAC name of N-[4-tert-butyl-2-(trifluoromethylsulfanyl)phenyl]-N-oxidohydroxylamine?
The IUPAC name of N-[4-tert-butyl-2-(trifluoromethylsulfanyl)phenyl]-N-oxidohydroxylamine (CID 163808352) is N-[4-tert-butyl-2-(trifluoromethylsulfanyl)phenyl]-N-oxidohydroxylamine.
What is the SMILES notation for N-[4-tert-butyl-2-(trifluoromethylsulfanyl)phenyl]-N-oxidohydroxylamine?
The canonical SMILES for N-[4-tert-butyl-2-(trifluoromethylsulfanyl)phenyl]-N-oxidohydroxylamine is CC(C)(C)c1ccc(N([O-])O)c(SC(F)(F)F)c1.
What is the InChIKey of N-[4-tert-butyl-2-(trifluoromethylsulfanyl)phenyl]-N-oxidohydroxylamine?
The InChIKey is WUXNWOCZVNFKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3NO2S/c1-10(2,3)7-4-5-8(15(16)17)9(6-7)18-11(12,13)14/h4-6,16H,1-3H3/q-1.
What are the key properties of N-[4-tert-butyl-2-(trifluoromethylsulfanyl)phenyl]-N-oxidohydroxylamine?
N-[4-tert-butyl-2-(trifluoromethylsulfanyl)phenyl]-N-oxidohydroxylamine has a molecular weight of 280.29 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-tert-butyl-2-(trifluoromethylsulfanyl)phenyl]-N-oxidohydroxylamine is sourced from PubChem (CID 163808352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).