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

C10H17F6NO3S — CID 163899823

IUPAC4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N-dimethylbutan-1-amine oxide
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CCCC[N+](C)(C)[O-]
InChIInChI=1S/C10H17F6NO3S/c1-8(11,12)9(13,14)10(15,16)21(19,20)7-5-4-6-17(2,3)18/h4-7H2,1-3H3
InChIKeyDPWWONFJBWVRNS-UHFFFAOYSA-N
MW345.31 g/mol
LogP2.64
Rot. Bonds8

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

4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N-dimethylbutan-1-amine oxide (PubChem CID 163899823) has the molecular formula C10H17F6NO3S and a molecular weight of 345.31 g/mol. Its IUPAC name is 4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N-dimethylbutan-1-amine oxide.

Molecular Properties

Compound Name4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N-dimethylbutan-1-amine oxide
PubChem CID163899823
Molecular FormulaC10H17F6NO3S
Molecular Weight345.31 g/mol
Exact Mass345.08
IUPAC Name4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N-dimethylbutan-1-amine oxide
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CCCC[N+](C)(C)[O-]
InChIInChI=1S/C10H17F6NO3S/c1-8(11,12)9(13,14)10(15,16)21(19,20)7-5-4-6-17(2,3)18/h4-7H2,1-3H3
InChIKeyDPWWONFJBWVRNS-UHFFFAOYSA-N
XLogP2.64
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 52.64
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
N,N-dimethyl-4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutan-1-amine
CID 123928450
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
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)butyl-trimethylazanium
CID 163967023
3-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N-methyl-N-oxidopropan-1-amine
CID 164041391

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N-dimethylbutan-1-amine oxide?
The IUPAC name of 4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N-dimethylbutan-1-amine oxide (CID 163899823) is 4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N-dimethylbutan-1-amine oxide.
What is the SMILES notation for 4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N-dimethylbutan-1-amine oxide?
The canonical SMILES for 4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N-dimethylbutan-1-amine oxide is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CCCC[N+](C)(C)[O-].
What is the InChIKey of 4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N-dimethylbutan-1-amine oxide?
The InChIKey is DPWWONFJBWVRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F6NO3S/c1-8(11,12)9(13,14)10(15,16)21(19,20)7-5-4-6-17(2,3)18/h4-7H2,1-3H3.
What are the key properties of 4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N-dimethylbutan-1-amine oxide?
4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N-dimethylbutan-1-amine oxide has a molecular weight of 345.31 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N-dimethylbutan-1-amine oxide is sourced from PubChem (CID 163899823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).