N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine oxide

C11H18F7NO3S — CID 58918825

IUPACN,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine oxide
SMILESC[N+](C)([O-])CCCCS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H18F7NO3S/c1-19(2,20)6-3-4-7-23(21,22)8-5-9(12,10(13,14)15)11(16,17)18/h3-8H2,1-2H3
InChIKeyWXOBJXLKSUXGQA-UHFFFAOYSA-N
MW377.32 g/mol
LogP2.98
Rot. Bonds8

About N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine oxide

N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine oxide (PubChem CID 58918825) has the molecular formula C11H18F7NO3S and a molecular weight of 377.32 g/mol. Its IUPAC name is N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine oxide.

Molecular Properties

Compound NameN,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine oxide
PubChem CID58918825
Molecular FormulaC11H18F7NO3S
Molecular Weight377.32 g/mol
Exact Mass377.09
IUPAC NameN,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine oxide
SMILESC[N+](C)([O-])CCCCS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H18F7NO3S/c1-19(2,20)6-3-4-7-23(21,22)8-5-9(12,10(13,14)15)11(16,17)18/h3-8H2,1-2H3
InChIKeyWXOBJXLKSUXGQA-UHFFFAOYSA-N
XLogP2.98
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine oxide?
The IUPAC name of N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine oxide (CID 58918825) is N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine oxide.
What is the SMILES notation for N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine oxide?
The canonical SMILES for N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine oxide is C[N+](C)([O-])CCCCS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine oxide?
The InChIKey is WXOBJXLKSUXGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F7NO3S/c1-19(2,20)6-3-4-7-23(21,22)8-5-9(12,10(13,14)15)11(16,17)18/h3-8H2,1-2H3.
What are the key properties of N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine oxide?
N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine oxide has a molecular weight of 377.32 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine oxide is sourced from PubChem (CID 58918825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).