4-[2-[hydroxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]-2-(trifluoromethylsulfonyl)ethyl]-N-methylaniline

C11H11F6NO4S2 — CID 102194852

IUPAC4-[2-[hydroxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]-2-(trifluoromethylsulfonyl)ethyl]-N-methylaniline
SMILESCNc1ccc(CC(S(=O)(=O)C(F)(F)F)=S(=O)(O)C(F)(F)F)cc1
InChIInChI=1S/C11H11F6NO4S2/c1-18-8-4-2-7(3-5-8)6-9(23(19,20)10(12,13)14)24(21,22)11(15,16)17/h2-5,18H,6H2,1H3,(H,19,20)
InChIKeySHTHHYGUZWQUDN-UHFFFAOYSA-N
MW399.33 g/mol
LogP2.61
Rot. Bonds3

About 4-[2-[hydroxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]-2-(trifluoromethylsulfonyl)ethyl]-N-methylaniline

4-[2-[hydroxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]-2-(trifluoromethylsulfonyl)ethyl]-N-methylaniline (PubChem CID 102194852) has the molecular formula C11H11F6NO4S2 and a molecular weight of 399.33 g/mol. Its IUPAC name is 4-[2-[hydroxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]-2-(trifluoromethylsulfonyl)ethyl]-N-methylaniline.

Molecular Properties

Compound Name4-[2-[hydroxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]-2-(trifluoromethylsulfonyl)ethyl]-N-methylaniline
PubChem CID102194852
Molecular FormulaC11H11F6NO4S2
Molecular Weight399.33 g/mol
Exact Mass399.00
IUPAC Name4-[2-[hydroxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]-2-(trifluoromethylsulfonyl)ethyl]-N-methylaniline
SMILESCNc1ccc(CC(S(=O)(=O)C(F)(F)F)=S(=O)(O)C(F)(F)F)cc1
InChIInChI=1S/C11H11F6NO4S2/c1-18-8-4-2-7(3-5-8)6-9(23(19,20)10(12,13)14)24(21,22)11(15,16)17/h2-5,18H,6H2,1H3,(H,19,20)
InChIKeySHTHHYGUZWQUDN-UHFFFAOYSA-N
XLogP2.61
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 15735
N-methyl-4-(methylamino)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
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1-[4-(methylamino)phenyl]propan-2-ol
CID 142796723
4-(2,2,3,3,4,4,4-heptafluorobutyl)-N-methylaniline
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2-[4-(methylamino)phenyl]ethanimidamide
CID 161445184
1,5-bis[4-(methylamino)phenyl]pentan-3-one
CID 175944254
[4-(methylamino)phenyl]methylphosphonic acid
CID 70930648
[4-(methylamino)phenyl]-(4-propylphenyl)methanone
CID 116917420
1-N-methyl-4-N-[[4-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine
CID 155032671
4-[2-(4-aminophenyl)propan-2-yl]aniline;1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-1,1-difluoro-3-[4-[2-[4-(methylamino)phenyl]propan-2-yl]phenyl]propan-2-one
CID 161104527

Frequently Asked Questions

What is the IUPAC name of 4-[2-[hydroxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]-2-(trifluoromethylsulfonyl)ethyl]-N-methylaniline?
The IUPAC name of 4-[2-[hydroxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]-2-(trifluoromethylsulfonyl)ethyl]-N-methylaniline (CID 102194852) is 4-[2-[hydroxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]-2-(trifluoromethylsulfonyl)ethyl]-N-methylaniline.
What is the SMILES notation for 4-[2-[hydroxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]-2-(trifluoromethylsulfonyl)ethyl]-N-methylaniline?
The canonical SMILES for 4-[2-[hydroxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]-2-(trifluoromethylsulfonyl)ethyl]-N-methylaniline is CNc1ccc(CC(S(=O)(=O)C(F)(F)F)=S(=O)(O)C(F)(F)F)cc1.
What is the InChIKey of 4-[2-[hydroxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]-2-(trifluoromethylsulfonyl)ethyl]-N-methylaniline?
The InChIKey is SHTHHYGUZWQUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F6NO4S2/c1-18-8-4-2-7(3-5-8)6-9(23(19,20)10(12,13)14)24(21,22)11(15,16)17/h2-5,18H,6H2,1H3,(H,19,20).
What are the key properties of 4-[2-[hydroxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]-2-(trifluoromethylsulfonyl)ethyl]-N-methylaniline?
4-[2-[hydroxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]-2-(trifluoromethylsulfonyl)ethyl]-N-methylaniline has a molecular weight of 399.33 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[hydroxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]-2-(trifluoromethylsulfonyl)ethyl]-N-methylaniline is sourced from PubChem (CID 102194852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).