N,N-dimethyl-4-(7,8,8,8-tetrafluoro-7-methyloctyl)sulfonylbutan-1-amine oxide

C15H29F4NO3S — CID 157475981

IUPACN,N-dimethyl-4-(7,8,8,8-tetrafluoro-7-methyloctyl)sulfonylbutan-1-amine oxide
SMILESCC(F)(CCCCCCS(=O)(=O)CCCC[N+](C)(C)[O-])C(F)(F)F
InChIInChI=1S/C15H29F4NO3S/c1-14(16,15(17,18)19)10-6-4-5-8-12-24(22,23)13-9-7-11-20(2,3)21/h4-13H2,1-3H3
InChIKeyBVPCLNMZTNKDEQ-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.00
Rot. Bonds12

About N,N-dimethyl-4-(7,8,8,8-tetrafluoro-7-methyloctyl)sulfonylbutan-1-amine oxide

N,N-dimethyl-4-(7,8,8,8-tetrafluoro-7-methyloctyl)sulfonylbutan-1-amine oxide (PubChem CID 157475981) has the molecular formula C15H29F4NO3S and a molecular weight of 379.46 g/mol. Its IUPAC name is N,N-dimethyl-4-(7,8,8,8-tetrafluoro-7-methyloctyl)sulfonylbutan-1-amine oxide.

Molecular Properties

Compound NameN,N-dimethyl-4-(7,8,8,8-tetrafluoro-7-methyloctyl)sulfonylbutan-1-amine oxide
PubChem CID157475981
Molecular FormulaC15H29F4NO3S
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC NameN,N-dimethyl-4-(7,8,8,8-tetrafluoro-7-methyloctyl)sulfonylbutan-1-amine oxide
SMILESCC(F)(CCCCCCS(=O)(=O)CCCC[N+](C)(C)[O-])C(F)(F)F
InChIInChI=1S/C15H29F4NO3S/c1-14(16,15(17,18)19)10-6-4-5-8-12-24(22,23)13-9-7-11-20(2,3)21/h4-13H2,1-3H3
InChIKeyBVPCLNMZTNKDEQ-UHFFFAOYSA-N
XLogP4.00
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.00
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-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine oxide
CID 123854005
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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(7,8,8,8-tetrafluoro-7-methyloctyl)sulfonylbutan-1-amine oxide?
The IUPAC name of N,N-dimethyl-4-(7,8,8,8-tetrafluoro-7-methyloctyl)sulfonylbutan-1-amine oxide (CID 157475981) is N,N-dimethyl-4-(7,8,8,8-tetrafluoro-7-methyloctyl)sulfonylbutan-1-amine oxide.
What is the SMILES notation for N,N-dimethyl-4-(7,8,8,8-tetrafluoro-7-methyloctyl)sulfonylbutan-1-amine oxide?
The canonical SMILES for N,N-dimethyl-4-(7,8,8,8-tetrafluoro-7-methyloctyl)sulfonylbutan-1-amine oxide is CC(F)(CCCCCCS(=O)(=O)CCCC[N+](C)(C)[O-])C(F)(F)F.
What is the InChIKey of N,N-dimethyl-4-(7,8,8,8-tetrafluoro-7-methyloctyl)sulfonylbutan-1-amine oxide?
The InChIKey is BVPCLNMZTNKDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F4NO3S/c1-14(16,15(17,18)19)10-6-4-5-8-12-24(22,23)13-9-7-11-20(2,3)21/h4-13H2,1-3H3.
What are the key properties of N,N-dimethyl-4-(7,8,8,8-tetrafluoro-7-methyloctyl)sulfonylbutan-1-amine oxide?
N,N-dimethyl-4-(7,8,8,8-tetrafluoro-7-methyloctyl)sulfonylbutan-1-amine oxide has a molecular weight of 379.46 g/mol, XLogP of 4.00, 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-methyloctyl)sulfonylbutan-1-amine oxide is sourced from PubChem (CID 157475981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).