trimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium

C12H21F7NO2S+ — CID 58918793

IUPACtrimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium
SMILESC[N+](C)(C)CCCCS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H21F7NO2S/c1-20(2,3)7-4-5-8-23(21,22)9-6-10(13,11(14,15)16)12(17,18)19/h4-9H2,1-3H3/q+1
InChIKeyYKFWTNYFAKAUAH-UHFFFAOYSA-N
MW376.36 g/mol
LogP3.11
Rot. Bonds8

About trimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium

trimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium (PubChem CID 58918793) has the molecular formula C12H21F7NO2S+ and a molecular weight of 376.36 g/mol. Its IUPAC name is trimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium.

Molecular Properties

Compound Nametrimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium
PubChem CID58918793
Molecular FormulaC12H21F7NO2S+
Molecular Weight376.36 g/mol
Exact Mass376.12
IUPAC Nametrimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium
SMILESC[N+](C)(C)CCCCS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H21F7NO2S/c1-20(2,3)7-4-5-8-23(21,22)9-6-10(13,11(14,15)16)12(17,18)19/h4-9H2,1-3H3/q+1
InChIKeyYKFWTNYFAKAUAH-UHFFFAOYSA-N
XLogP3.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium?
The IUPAC name of trimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium (CID 58918793) is trimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium.
What is the SMILES notation for trimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium?
The canonical SMILES for trimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium is C[N+](C)(C)CCCCS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of trimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium?
The InChIKey is YKFWTNYFAKAUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F7NO2S/c1-20(2,3)7-4-5-8-23(21,22)9-6-10(13,11(14,15)16)12(17,18)19/h4-9H2,1-3H3/q+1.
What are the key properties of trimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium?
trimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium has a molecular weight of 376.36 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium is sourced from PubChem (CID 58918793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).