3-ethylpentan-3-ylazanium;trifluoromethanesulfonate

C8H18F3NO3S — CID 22715218

IUPAC3-ethylpentan-3-ylazanium;trifluoromethanesulfonate
SMILESCCC([NH3+])(CC)CC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H17N.CHF3O3S/c1-4-7(8,5-2)6-3;2-1(3,4)8(5,6)7/h4-6,8H2,1-3H3;(H,5,6,7)
InChIKeySQLAXMFIDHRUKY-UHFFFAOYSA-N
MW265.30 g/mol
LogP1.25
Rot. Bonds3

About 3-ethylpentan-3-ylazanium;trifluoromethanesulfonate

3-ethylpentan-3-ylazanium;trifluoromethanesulfonate (PubChem CID 22715218) has the molecular formula C8H18F3NO3S and a molecular weight of 265.30 g/mol. Its IUPAC name is 3-ethylpentan-3-ylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name3-ethylpentan-3-ylazanium;trifluoromethanesulfonate
PubChem CID22715218
Molecular FormulaC8H18F3NO3S
Molecular Weight265.30 g/mol
Exact Mass265.10
IUPAC Name3-ethylpentan-3-ylazanium;trifluoromethanesulfonate
SMILESCCC([NH3+])(CC)CC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H17N.CHF3O3S/c1-4-7(8,5-2)6-3;2-1(3,4)8(5,6)7/h4-6,8H2,1-3H3;(H,5,6,7)
InChIKeySQLAXMFIDHRUKY-UHFFFAOYSA-N
XLogP1.25
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 51.25
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-(2,4-dimethylpentan-2-yl)-1,1,1-trifluoromethanesulfonamide
CID 177855037
Tert-butylazanium;trifluoromethanesulfonate
CID 20277130
2,3-Dimethylpentan-2-amine;trifluoromethanesulfonamide
CID 87673945
2-Methylbutan-2-ylazanium;trifluoromethanesulfonate
CID 118876474
3-Ethylpentan-3-amine;trifluoromethanesulfonic acid
CID 171927042
Trifluoromethanesulfonic acid;2,3,4-trimethylpentan-3-amine
CID 173333557
2,3-Dimethylpentan-2-amine;trifluoromethanesulfonic acid
CID 173402622
1,1,1-trifluoro-N-(3-methylpentan-3-yl)methanesulfonamide
CID 102232704
1,1,1-trifluoro-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide
CID 117063866

Frequently Asked Questions

What is the IUPAC name of 3-ethylpentan-3-ylazanium;trifluoromethanesulfonate?
The IUPAC name of 3-ethylpentan-3-ylazanium;trifluoromethanesulfonate (CID 22715218) is 3-ethylpentan-3-ylazanium;trifluoromethanesulfonate.
What is the SMILES notation for 3-ethylpentan-3-ylazanium;trifluoromethanesulfonate?
The canonical SMILES for 3-ethylpentan-3-ylazanium;trifluoromethanesulfonate is CCC([NH3+])(CC)CC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3-ethylpentan-3-ylazanium;trifluoromethanesulfonate?
The InChIKey is SQLAXMFIDHRUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N.CHF3O3S/c1-4-7(8,5-2)6-3;2-1(3,4)8(5,6)7/h4-6,8H2,1-3H3;(H,5,6,7).
What are the key properties of 3-ethylpentan-3-ylazanium;trifluoromethanesulfonate?
3-ethylpentan-3-ylazanium;trifluoromethanesulfonate has a molecular weight of 265.30 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpentan-3-ylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 22715218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).