trifluoromethanesulfonate;1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium

C13H13F6NO3S — CID 11100894

IUPACtrifluoromethanesulfonate;1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium
SMILESFC(F)(F)c1ccccc1C=[N+]1CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H13F3N.CHF3O3S/c13-12(14,15)11-6-2-1-5-10(11)9-16-7-3-4-8-16;2-1(3,4)8(5,6)7/h1-2,5-6,9H,3-4,7-8H2;(H,5,6,7)/q+1;/p-1
InChIKeyADCVDFQKIFBKNA-UHFFFAOYSA-M
MW377.31 g/mol
LogP2.98
Rot. Bonds1

About trifluoromethanesulfonate;1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium

trifluoromethanesulfonate;1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium (PubChem CID 11100894) has the molecular formula C13H13F6NO3S and a molecular weight of 377.31 g/mol. Its IUPAC name is trifluoromethanesulfonate;1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium.

Molecular Properties

Compound Nametrifluoromethanesulfonate;1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium
PubChem CID11100894
Molecular FormulaC13H13F6NO3S
Molecular Weight377.31 g/mol
Exact Mass377.05
IUPAC Nametrifluoromethanesulfonate;1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium
SMILESFC(F)(F)c1ccccc1C=[N+]1CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H13F3N.CHF3O3S/c13-12(14,15)11-6-2-1-5-10(11)9-16-7-3-4-8-16;2-1(3,4)8(5,6)7/h1-2,5-6,9H,3-4,7-8H2;(H,5,6,7)/q+1;/p-1
InChIKeyADCVDFQKIFBKNA-UHFFFAOYSA-M
XLogP2.98
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Benzylidene(dimethyl)azanium;trifluoromethanesulfonate
CID 11961688
Dimethyl-[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate
CID 15552417
Benzylidene-methyl-prop-2-enylazanium;trifluoromethanesulfonate
CID 135005659
1-[[2-(Trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium
CID 11100895
2-Methyl-3,4-dihydroisoquinolin-2-ium;trifluoromethanesulfonate
CID 90728463
[(2-Methylphenyl)methylideneamino] trifluoromethanesulfonate
CID 164883767
[[2-(Trifluoromethyl)phenyl]methylideneamino] trifluoromethanesulfonate
CID 164883771
3,4-Dihydroisoquinolin-2-ium-2-ylmethyl(trimethyl)silane;trifluoromethanesulfonate
CID 10666662
Benzylidene-di(propan-2-yl)azanium;trifluoromethanesulfonate
CID 10871506
Bis(trifluoromethylsulfonyl)azanide;2-hexyl-3,4-dihydroisoquinolin-2-ium
CID 66559511
N-(2-Methylbenzylidene)trifluoromethanesulfonamide
CID 86071830
(NE)-1,1,1-trifluoro-N-[(2-methylphenyl)methylidene]methanesulfonamide
CID 177503890

Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonate;1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium?
The IUPAC name of trifluoromethanesulfonate;1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium (CID 11100894) is trifluoromethanesulfonate;1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium.
What is the SMILES notation for trifluoromethanesulfonate;1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium?
The canonical SMILES for trifluoromethanesulfonate;1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium is FC(F)(F)c1ccccc1C=[N+]1CCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonate;1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium?
The InChIKey is ADCVDFQKIFBKNA-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13F3N.CHF3O3S/c13-12(14,15)11-6-2-1-5-10(11)9-16-7-3-4-8-16;2-1(3,4)8(5,6)7/h1-2,5-6,9H,3-4,7-8H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of trifluoromethanesulfonate;1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium?
trifluoromethanesulfonate;1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium has a molecular weight of 377.31 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium is sourced from PubChem (CID 11100894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).