ethyl-di(propan-2-yl)azanium;trifluoromethanesulfonate

C9H20F3NO3S — CID 19801455

IUPACethyl-di(propan-2-yl)azanium;trifluoromethanesulfonate
SMILESCC[NH+](C(C)C)C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H19N.CHF3O3S/c1-6-9(7(2)3)8(4)5;2-1(3,4)8(5,6)7/h7-8H,6H2,1-5H3;(H,5,6,7)
InChIKeyGHOPTXGTPKQQFP-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.76
Rot. Bonds3

About ethyl-di(propan-2-yl)azanium;trifluoromethanesulfonate

ethyl-di(propan-2-yl)azanium;trifluoromethanesulfonate (PubChem CID 19801455) has the molecular formula C9H20F3NO3S and a molecular weight of 279.32 g/mol. Its IUPAC name is ethyl-di(propan-2-yl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Nameethyl-di(propan-2-yl)azanium;trifluoromethanesulfonate
PubChem CID19801455
Molecular FormulaC9H20F3NO3S
Molecular Weight279.32 g/mol
Exact Mass279.11
IUPAC Nameethyl-di(propan-2-yl)azanium;trifluoromethanesulfonate
SMILESCC[NH+](C(C)C)C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H19N.CHF3O3S/c1-6-9(7(2)3)8(4)5;2-1(3,4)8(5,6)7/h7-8H,6H2,1-5H3;(H,5,6,7)
InChIKeyGHOPTXGTPKQQFP-UHFFFAOYSA-N
XLogP0.76
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Diethylmethylammonium trifluoromethanesulfonate
CID 86620365
Triethylammonium Perfluorobutylsulfonate
CID 21470349
Triethylammonium perfluoropentane sulfonate
CID 162396538
Di(propan-2-yl)azanium;trifluoromethanesulfonate
CID 13718130
Triethylammonium trifluoromethanesulfonate
CID 14718426
Tributylammonium triflate
CID 87650505
Cyanomethyl-di(propan-2-yl)azanium;trifluoromethanesulfonate
CID 140066372
Ethyl(diisopropyl)ammonium methane sulfonate
CID 87771316
Ethyl-methyl-di(propan-2-yl)azanium;trifluoromethanesulfonate
CID 11300844
N-propan-2-ylpropan-2-amine;trifluoromethanesulfonic acid
CID 14470989
1,1,2,2,3,3,3-Heptafluoropropane-1-sulfonate;triethylazanium
CID 19035142
Dibutylazanium;trifluoromethanesulfonate
CID 19751673

Frequently Asked Questions

What is the IUPAC name of ethyl-di(propan-2-yl)azanium;trifluoromethanesulfonate?
The IUPAC name of ethyl-di(propan-2-yl)azanium;trifluoromethanesulfonate (CID 19801455) is ethyl-di(propan-2-yl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for ethyl-di(propan-2-yl)azanium;trifluoromethanesulfonate?
The canonical SMILES for ethyl-di(propan-2-yl)azanium;trifluoromethanesulfonate is CC[NH+](C(C)C)C(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of ethyl-di(propan-2-yl)azanium;trifluoromethanesulfonate?
The InChIKey is GHOPTXGTPKQQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.CHF3O3S/c1-6-9(7(2)3)8(4)5;2-1(3,4)8(5,6)7/h7-8H,6H2,1-5H3;(H,5,6,7).
What are the key properties of ethyl-di(propan-2-yl)azanium;trifluoromethanesulfonate?
ethyl-di(propan-2-yl)azanium;trifluoromethanesulfonate has a molecular weight of 279.32 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-di(propan-2-yl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 19801455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).