2-methylbutan-2-ylazanium;trifluoromethanesulfonate

C6H14F3NO3S — CID 118876474

IUPAC2-methylbutan-2-ylazanium;trifluoromethanesulfonate
SMILESCCC(C)(C)[NH3+].O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C5H13N.CHF3O3S/c1-4-5(2,3)6;2-1(3,4)8(5,6)7/h4,6H2,1-3H3;(H,5,6,7)
InChIKeyQMJKGJBPTDPEPL-UHFFFAOYSA-N
MW237.24 g/mol
LogP0.47
Rot. Bonds1

About 2-methylbutan-2-ylazanium;trifluoromethanesulfonate

2-methylbutan-2-ylazanium;trifluoromethanesulfonate (PubChem CID 118876474) has the molecular formula C6H14F3NO3S and a molecular weight of 237.24 g/mol. Its IUPAC name is 2-methylbutan-2-ylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-methylbutan-2-ylazanium;trifluoromethanesulfonate
PubChem CID118876474
Molecular FormulaC6H14F3NO3S
Molecular Weight237.24 g/mol
Exact Mass237.06
IUPAC Name2-methylbutan-2-ylazanium;trifluoromethanesulfonate
SMILESCCC(C)(C)[NH3+].O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C5H13N.CHF3O3S/c1-4-5(2,3)6;2-1(3,4)8(5,6)7/h4,6H2,1-3H3;(H,5,6,7)
InChIKeyQMJKGJBPTDPEPL-UHFFFAOYSA-N
XLogP0.47
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 50.47
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

1,1,1-trifluoro-N-(2-methylbutan-2-yl)methanesulfonamide
CID 162621177
N-(2,3-dimethylbutan-2-yl)-1,1,1-trifluoromethanesulfonamide
CID 177855038
Tert-butylazanium;trifluoromethanesulfonate
CID 20277130
3-Ethylpentan-3-ylazanium;trifluoromethanesulfonate
CID 22715218
N-tert-butyl-1,1,1-trifluoromethanesulfonamide
CID 54432834
N-tert-butyl-1,1-difluoromethanesulfonamide
CID 64541188
2-Methylpropan-2-amine;trifluoromethanesulfonic acid
CID 71816256
2,3-Dimethylbutan-2-amine;trifluoromethanesulfonamide
CID 87657307
N-[1-(difluoromethyl)cyclopropyl]methanesulfonamide
CID 130654356
N-tert-butylsulfinamoyl-1,1,1-trifluoromethanesulfonamide
CID 167420852
2-Methylbutan-2-amine;trifluoromethanesulfonic acid
CID 171924604
1,1,1-trifluoro-N-(3-methylpentan-3-yl)methanesulfonamide
CID 102232704

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-ylazanium;trifluoromethanesulfonate?
The IUPAC name of 2-methylbutan-2-ylazanium;trifluoromethanesulfonate (CID 118876474) is 2-methylbutan-2-ylazanium;trifluoromethanesulfonate.
What is the SMILES notation for 2-methylbutan-2-ylazanium;trifluoromethanesulfonate?
The canonical SMILES for 2-methylbutan-2-ylazanium;trifluoromethanesulfonate is CCC(C)(C)[NH3+].O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-methylbutan-2-ylazanium;trifluoromethanesulfonate?
The InChIKey is QMJKGJBPTDPEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N.CHF3O3S/c1-4-5(2,3)6;2-1(3,4)8(5,6)7/h4,6H2,1-3H3;(H,5,6,7).
What are the key properties of 2-methylbutan-2-ylazanium;trifluoromethanesulfonate?
2-methylbutan-2-ylazanium;trifluoromethanesulfonate has a molecular weight of 237.24 g/mol, XLogP of 0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-ylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 118876474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).