N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine oxide

C12H21F6NO3S — CID 163671496

IUPACN,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine oxide
SMILESCC[N+]([O-])(CC)CCCCS(=O)(=O)C(F)(F)C(F)(F)C(C)(F)F
InChIInChI=1S/C12H21F6NO3S/c1-4-19(20,5-2)8-6-7-9-23(21,22)12(17,18)11(15,16)10(3,13)14/h4-9H2,1-3H3
InChIKeyWIGFZEFHFXPQNT-UHFFFAOYSA-N
MW373.36 g/mol
LogP3.42
Rot. Bonds10

About N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine oxide

N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine oxide (PubChem CID 163671496) has the molecular formula C12H21F6NO3S and a molecular weight of 373.36 g/mol. Its IUPAC name is N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine oxide.

Molecular Properties

Compound NameN,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine oxide
PubChem CID163671496
Molecular FormulaC12H21F6NO3S
Molecular Weight373.36 g/mol
Exact Mass373.11
IUPAC NameN,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine oxide
SMILESCC[N+]([O-])(CC)CCCCS(=O)(=O)C(F)(F)C(F)(F)C(C)(F)F
InChIInChI=1S/C12H21F6NO3S/c1-4-19(20,5-2)8-6-7-9-23(21,22)12(17,18)11(15,16)10(3,13)14/h4-9H2,1-3H3
InChIKeyWIGFZEFHFXPQNT-UHFFFAOYSA-N
XLogP3.42
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 53.42
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': 'Perfluorinated_chain', '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
3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-N-methyl-N-propylpropan-1-amine
CID 123950433
4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine oxide
CID 157417919
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
4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N-dimethylbutan-1-amine oxide
CID 163899823
4-(1,1,2,2,3,3-Hexafluorobutylsulfonyl)butyl-trimethylazanium
CID 163967023
3-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N-methyl-N-oxidopropan-1-amine
CID 164041391
N-butyl-N-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)ethyl]butan-1-amine
CID 101424707

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine oxide?
The IUPAC name of N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine oxide (CID 163671496) is N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine oxide.
What is the SMILES notation for N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine oxide?
The canonical SMILES for N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine oxide is CC[N+]([O-])(CC)CCCCS(=O)(=O)C(F)(F)C(F)(F)C(C)(F)F.
What is the InChIKey of N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine oxide?
The InChIKey is WIGFZEFHFXPQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F6NO3S/c1-4-19(20,5-2)8-6-7-9-23(21,22)12(17,18)11(15,16)10(3,13)14/h4-9H2,1-3H3.
What are the key properties of N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine oxide?
N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine oxide has a molecular weight of 373.36 g/mol, XLogP of 3.42, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine oxide is sourced from PubChem (CID 163671496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).