bis(trifluoromethylsulfonyl)azanide;1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium

C14H17F7N2O4S2 — CID 62705237

IUPACbis(trifluoromethylsulfonyl)azanide;1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium
SMILESC[N+]1(Cc2ccccc2F)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17FN.C2F6NO4S2/c1-14(8-4-5-9-14)10-11-6-2-3-7-12(11)13;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-3,6-7H,4-5,8-10H2,1H3;/q+1;-1
InChIKeyZLBYSAPUMSQJFI-UHFFFAOYSA-N
MW474.42 g/mol
LogP3.63
Rot. Bonds4

About bis(trifluoromethylsulfonyl)azanide;1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium

bis(trifluoromethylsulfonyl)azanide;1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium (PubChem CID 62705237) has the molecular formula C14H17F7N2O4S2 and a molecular weight of 474.42 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium
PubChem CID62705237
Molecular FormulaC14H17F7N2O4S2
Molecular Weight474.42 g/mol
Exact Mass474.05
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium
SMILESC[N+]1(Cc2ccccc2F)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17FN.C2F6NO4S2/c1-14(8-4-5-9-14)10-11-6-2-3-7-12(11)13;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-3,6-7H,4-5,8-10H2,1H3;/q+1;-1
InChIKeyZLBYSAPUMSQJFI-UHFFFAOYSA-N
XLogP3.63
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze bis(trifluoromethylsulfonyl)azanide;1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium 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

CID 175985522
CID 175985522
bis(trifluoromethylsulfonyl)azanide;tris(1-ethyl-1-methylpiperidin-1-ium);hydroxy-dioxido-sulfanylidene-λ5-phosphane
CID 175701813
(2-fluorophenyl)methanamine;trifluoromethanesulfonic acid
CID 174994802
2-[1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol iodide
CID 3061828
2-ethyl-2-[(2-fluorophenyl)methylsulfonyl]butanoic acid
CID 82183265
bis(trifluoromethylsulfonyl)azanide;uranium
CID 162552088
(2-fluorophenyl)-imino-oxo-(trifluoromethyl)-λ6-sulfane
CID 132598581
(1-methylpyrrolidin-1-ium-1-yl)methylsulfonyl-(2,2,2-trifluoroethyl)azanide
CID 167524964
azane;1-ethyl-2-fluorobenzene
CID 66657049
carbonic acid;1-ethyl-2-fluorobenzene
CID 174964119
magnesium;tetrakis(bis(trifluoromethylsulfonyl)azanide);manganese(2+)
CID 163413533
1-fluoro-2-(trifluoromethylsulfonyl)benzene;ruthenium
CID 159777789

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium (CID 62705237) is bis(trifluoromethylsulfonyl)azanide;1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium is C[N+]1(Cc2ccccc2F)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium?
The InChIKey is ZLBYSAPUMSQJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN.C2F6NO4S2/c1-14(8-4-5-9-14)10-11-6-2-3-7-12(11)13;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-3,6-7H,4-5,8-10H2,1H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium?
bis(trifluoromethylsulfonyl)azanide;1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium has a molecular weight of 474.42 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium is sourced from PubChem (CID 62705237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).