4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine oxide

C11H24FNO3S — CID 157417919

IUPAC4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine oxide
SMILESCC(C)(F)CCS(=O)(=O)CCCC[N+](C)(C)[O-]
InChIInChI=1S/C11H24FNO3S/c1-11(2,12)7-10-17(15,16)9-6-5-8-13(3,4)14/h5-10H2,1-4H3
InChIKeyFAZIDYBYPYPFCF-UHFFFAOYSA-N
MW269.38 g/mol
LogP1.89
Rot. Bonds8

About 4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine oxide

4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine oxide (PubChem CID 157417919) has the molecular formula C11H24FNO3S and a molecular weight of 269.38 g/mol. Its IUPAC name is 4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine oxide.

Molecular Properties

Compound Name4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine oxide
PubChem CID157417919
Molecular FormulaC11H24FNO3S
Molecular Weight269.38 g/mol
Exact Mass269.15
IUPAC Name4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine oxide
SMILESCC(C)(F)CCS(=O)(=O)CCCC[N+](C)(C)[O-]
InChIInChI=1S/C11H24FNO3S/c1-11(2,12)7-10-17(15,16)9-6-5-8-13(3,4)14/h5-10H2,1-4H3
InChIKeyFAZIDYBYPYPFCF-UHFFFAOYSA-N
XLogP1.89
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 51.89
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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Related Compounds

Trimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium
CID 58918793
N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine oxide
CID 58918825
N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine
CID 123585573
Hydroxy-dimethyl-[4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutyl]azanium
CID 123686095
4-(7-fluoro-7-methyloctyl)sulfonyl-N,N-dimethylbutan-1-amine oxide
CID 124034401
azane;N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine oxide
CID 161633874
N,N-diethyl-3-(1,1,2,2,3,3-hexafluorobutylsulfonyl)propan-1-amine oxide
CID 163605855
N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine oxide
CID 163671496
4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N-dimethylbutan-1-amine oxide
CID 163899823
4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine
CID 157417918
N,N-dimethyl-4-(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylbutan-1-amine oxide
CID 157580402
4-(3-Fluoro-3-methylbutyl)sulfonylbutyl-trimethylazanium
CID 158715572

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine oxide?
The IUPAC name of 4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine oxide (CID 157417919) is 4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine oxide.
What is the SMILES notation for 4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine oxide?
The canonical SMILES for 4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine oxide is CC(C)(F)CCS(=O)(=O)CCCC[N+](C)(C)[O-].
What is the InChIKey of 4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine oxide?
The InChIKey is FAZIDYBYPYPFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24FNO3S/c1-11(2,12)7-10-17(15,16)9-6-5-8-13(3,4)14/h5-10H2,1-4H3.
What are the key properties of 4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine oxide?
4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine oxide has a molecular weight of 269.38 g/mol, XLogP of 1.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine oxide is sourced from PubChem (CID 157417919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).