N,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine oxide

C15H26F7NO3S — CID 123854005

IUPACN,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine oxide
SMILESC[N+](C)([O-])CCCCS(=O)(=O)CCCCCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H26F7NO3S/c1-23(2,24)10-6-8-12-27(25,26)11-7-4-3-5-9-13(16,14(17,18)19)15(20,21)22/h3-12H2,1-2H3
InChIKeyJQWISFBALMWLOU-UHFFFAOYSA-N
MW433.43 g/mol
LogP4.54
Rot. Bonds12

About N,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine oxide

N,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine oxide (PubChem CID 123854005) has the molecular formula C15H26F7NO3S and a molecular weight of 433.43 g/mol. Its IUPAC name is N,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine oxide.

Molecular Properties

Compound NameN,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine oxide
PubChem CID123854005
Molecular FormulaC15H26F7NO3S
Molecular Weight433.43 g/mol
Exact Mass433.15
IUPAC NameN,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine oxide
SMILESC[N+](C)([O-])CCCCS(=O)(=O)CCCCCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H26F7NO3S/c1-23(2,24)10-6-8-12-27(25,26)11-7-4-3-5-9-13(16,14(17,18)19)15(20,21)22/h3-12H2,1-2H3
InChIKeyJQWISFBALMWLOU-UHFFFAOYSA-N
XLogP4.54
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.54
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

4-[3,3,7,8,8,8-Hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonylbutyl-trimethylazanium
CID 58419020
Hydroxy-dimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium
CID 58419037
4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine
CID 58419043
Hydroxy-dimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylbutyl]azanium
CID 58419048
4-[5,5,7,8,8,8-Hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonylbutyl-trimethylazanium
CID 58419057
4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine
CID 58419095
N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine oxide
CID 58918825
N,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine
CID 123537470
Hydroxy-dimethyl-[4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutyl]azanium
CID 123686095
N,N-dimethyl-4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutan-1-amine
CID 123928450
4-(7-fluoro-7-methyloctyl)sulfonyl-N,N-dimethylbutan-1-amine oxide
CID 124034401
N,N-dimethylbutan-1-amine;1,1,1,2,2,6,7,7,7-nonafluoro-4-(2-methylsulfonylethyl)-6-(trifluoromethyl)heptane
CID 143403466

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine oxide?
The IUPAC name of N,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine oxide (CID 123854005) is N,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine oxide.
What is the SMILES notation for N,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine oxide?
The canonical SMILES for N,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine oxide is C[N+](C)([O-])CCCCS(=O)(=O)CCCCCCC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine oxide?
The InChIKey is JQWISFBALMWLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F7NO3S/c1-23(2,24)10-6-8-12-27(25,26)11-7-4-3-5-9-13(16,14(17,18)19)15(20,21)22/h3-12H2,1-2H3.
What are the key properties of N,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine oxide?
N,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine oxide has a molecular weight of 433.43 g/mol, XLogP of 4.54, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine oxide is sourced from PubChem (CID 123854005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).