(1-ethylpyrrolidin-2-yl)methylazanium;trifluoromethanesulfonate

C8H17F3N2O3S — CID 138392302

IUPAC(1-ethylpyrrolidin-2-yl)methylazanium;trifluoromethanesulfonate
SMILESCCN1CCCC1C[NH3+].O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H16N2.CHF3O3S/c1-2-9-5-3-4-7(9)6-8;2-1(3,4)8(5,6)7/h7H,2-6,8H2,1H3;(H,5,6,7)
InChIKeyZWALIRFFSONVNB-UHFFFAOYSA-N
MW278.30 g/mol
LogP-0.24
Rot. Bonds2

About (1-ethylpyrrolidin-2-yl)methylazanium;trifluoromethanesulfonate

(1-ethylpyrrolidin-2-yl)methylazanium;trifluoromethanesulfonate (PubChem CID 138392302) has the molecular formula C8H17F3N2O3S and a molecular weight of 278.30 g/mol. Its IUPAC name is (1-ethylpyrrolidin-2-yl)methylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-ethylpyrrolidin-2-yl)methylazanium;trifluoromethanesulfonate
PubChem CID138392302
Molecular FormulaC8H17F3N2O3S
Molecular Weight278.30 g/mol
Exact Mass278.09
IUPAC Name(1-ethylpyrrolidin-2-yl)methylazanium;trifluoromethanesulfonate
SMILESCCN1CCCC1C[NH3+].O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H16N2.CHF3O3S/c1-2-9-5-3-4-7(9)6-8;2-1(3,4)8(5,6)7/h7H,2-6,8H2,1H3;(H,5,6,7)
InChIKeyZWALIRFFSONVNB-UHFFFAOYSA-N
XLogP-0.24
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1-ethylpyrrolidin-2-yl)methylazanium;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrrolidin-2-yl)methylazanium;trifluoromethanesulfonate?
The IUPAC name of (1-ethylpyrrolidin-2-yl)methylazanium;trifluoromethanesulfonate (CID 138392302) is (1-ethylpyrrolidin-2-yl)methylazanium;trifluoromethanesulfonate.
What is the SMILES notation for (1-ethylpyrrolidin-2-yl)methylazanium;trifluoromethanesulfonate?
The canonical SMILES for (1-ethylpyrrolidin-2-yl)methylazanium;trifluoromethanesulfonate is CCN1CCCC1C[NH3+].O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (1-ethylpyrrolidin-2-yl)methylazanium;trifluoromethanesulfonate?
The InChIKey is ZWALIRFFSONVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2.CHF3O3S/c1-2-9-5-3-4-7(9)6-8;2-1(3,4)8(5,6)7/h7H,2-6,8H2,1H3;(H,5,6,7).
What are the key properties of (1-ethylpyrrolidin-2-yl)methylazanium;trifluoromethanesulfonate?
(1-ethylpyrrolidin-2-yl)methylazanium;trifluoromethanesulfonate has a molecular weight of 278.30 g/mol, XLogP of -0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrrolidin-2-yl)methylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 138392302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).