(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'}

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Related Compounds

N-[(2S)-2-Pyrrolidinylmethyl]-trifluoromethanesulfonamide
CID 11368252
(R)-1,1,1-Trifluoro-N-(pyrrolidin-2-ylmethyl)methanesulfonamide
CID 70700475
1,1,1-Trifluoro-N-(pyrrolidin-2-ylmethyl)methanesulfonamide
CID 53412406
1-Butyl-2-methyl pyrrolidinium bis(trifluoromethylsulfonyl)imide
CID 129891607
[(1R,2R)-2-(dibutylamino)cyclohexyl]azanium;trifluoromethanesulfonate
CID 139194513
1,1,1-trifluoro-N-[(5R)-5-methylpyrrolidin-3-yl]methanesulfonamide
CID 58880493
1,1,1-trifluoro-N-[(3R,5R)-5-methylpyrrolidin-3-yl]methanesulfonamide
CID 71194432
1-Pentylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 87130804
2-Methylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 87457546
1-Butyl-2-methylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 87653493
1-Hexylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 118062449
N-[(1-butan-2-yl-4-fluoropyrrolidin-2-yl)methyl]methanesulfonamide
CID 118241809

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).