cyanomethyl trifluoromethanesulfonate;pyrrolidine

C7H11F3N2O3S — CID 138471103

IUPACcyanomethyl trifluoromethanesulfonate;pyrrolidine
SMILESC1CCNC1.N#CCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H9N.C3H2F3NO3S/c1-2-4-5-3-1;4-3(5,6)11(8,9)10-2-1-7/h5H,1-4H2;2H2
InChIKeyHENUGVWTRKDDOB-UHFFFAOYSA-N
MW260.24 g/mol
LogP0.75
Rot. Bonds2

About cyanomethyl trifluoromethanesulfonate;pyrrolidine

cyanomethyl trifluoromethanesulfonate;pyrrolidine (PubChem CID 138471103) has the molecular formula C7H11F3N2O3S and a molecular weight of 260.24 g/mol. Its IUPAC name is cyanomethyl trifluoromethanesulfonate;pyrrolidine.

Molecular Properties

Compound Namecyanomethyl trifluoromethanesulfonate;pyrrolidine
PubChem CID138471103
Molecular FormulaC7H11F3N2O3S
Molecular Weight260.24 g/mol
Exact Mass260.04
IUPAC Namecyanomethyl trifluoromethanesulfonate;pyrrolidine
SMILESC1CCNC1.N#CCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H9N.C3H2F3NO3S/c1-2-4-5-3-1;4-3(5,6)11(8,9)10-2-1-7/h5H,1-4H2;2H2
InChIKeyHENUGVWTRKDDOB-UHFFFAOYSA-N
XLogP0.75
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze cyanomethyl trifluoromethanesulfonate;pyrrolidine with MolForge

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

Launch Full Analysis

Related Compounds

ethyl trifluoromethanesulfonate;piperazine
CID 161097127
[(3R)-piperidin-3-yl]methyl trifluoromethanesulfonate
CID 98057079
azepane;2,2,2-trifluoroacetic acid;hydrate
CID 157278760
pyrrolidine;2,2,2-trifluoroacetic acid
CID 56840277
pent-2-ynyl trifluoromethanesulfonate
CID 23149712
propanenitrile;pyrrolidine;hydrate
CID 174959942
oxalic acid;piperidine;hydrate
CID 70586342
N-(1,1,2,2,2-pentafluoroethylsulfonyl)sulfamoyl fluoride;pyrrolidine
CID 118659621
prop-2-ynyl 1,1,2,2,2-pentafluoroethanesulfonate
CID 87128632
(1-butyl-1,3-diazinan-1-ium-1-yl) trifluoromethanesulfonate
CID 91558948
pyrrolidine;sulfuryl dichloride
CID 21430333
[2,2,3,3,4,4,5,5-octafluoro-6-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate
CID 88941026

Frequently Asked Questions

What is the IUPAC name of cyanomethyl trifluoromethanesulfonate;pyrrolidine?
The IUPAC name of cyanomethyl trifluoromethanesulfonate;pyrrolidine (CID 138471103) is cyanomethyl trifluoromethanesulfonate;pyrrolidine.
What is the SMILES notation for cyanomethyl trifluoromethanesulfonate;pyrrolidine?
The canonical SMILES for cyanomethyl trifluoromethanesulfonate;pyrrolidine is C1CCNC1.N#CCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of cyanomethyl trifluoromethanesulfonate;pyrrolidine?
The InChIKey is HENUGVWTRKDDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N.C3H2F3NO3S/c1-2-4-5-3-1;4-3(5,6)11(8,9)10-2-1-7/h5H,1-4H2;2H2.
What are the key properties of cyanomethyl trifluoromethanesulfonate;pyrrolidine?
cyanomethyl trifluoromethanesulfonate;pyrrolidine has a molecular weight of 260.24 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl trifluoromethanesulfonate;pyrrolidine is sourced from PubChem (CID 138471103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).