benzylidene(dimethyl)azanium;trifluoromethanesulfonate

C10H12F3NO3S — CID 11961688

IUPACbenzylidene(dimethyl)azanium;trifluoromethanesulfonate
SMILESC[N+](C)=Cc1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H12N.CHF3O3S/c1-10(2)8-9-6-4-3-5-7-9;2-1(3,4)8(5,6)7/h3-8H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyCZFYZTBZNJXKSL-UHFFFAOYSA-M
MW283.27 g/mol
LogP1.43
Rot. Bonds1

About benzylidene(dimethyl)azanium;trifluoromethanesulfonate

benzylidene(dimethyl)azanium;trifluoromethanesulfonate (PubChem CID 11961688) has the molecular formula C10H12F3NO3S and a molecular weight of 283.27 g/mol. Its IUPAC name is benzylidene(dimethyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebenzylidene(dimethyl)azanium;trifluoromethanesulfonate
PubChem CID11961688
Molecular FormulaC10H12F3NO3S
Molecular Weight283.27 g/mol
Exact Mass283.05
IUPAC Namebenzylidene(dimethyl)azanium;trifluoromethanesulfonate
SMILESC[N+](C)=Cc1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H12N.CHF3O3S/c1-10(2)8-9-6-4-3-5-7-9;2-1(3,4)8(5,6)7/h3-8H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyCZFYZTBZNJXKSL-UHFFFAOYSA-M
XLogP1.43
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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

[N(E),S(S)]-N-(4-methylphenyl)methyleneperfluorobutanesulfinamide
CID 138395048
(S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(4-methylphenyl)methylidene]butane-1-sulfinamide
CID 125477219
Dimethyl-[methylselanyl(phenyl)methylidene]azanium;trifluoromethanesulfonate
CID 176426508
(NE,R)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide
CID 11208178
N-Methyl-4-(trifluoromethyl)benzenemethaneimine
CID 11321394
(NE)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide
CID 87446436
(NE,R)-N-[(2,5-difluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 132145752
(NE)-N-[(4-fluorophenyl)methylidene]-2-methylpropane-2-sulfonamide
CID 135035056
(NE)-N-benzylidene-1,1,1-trifluoromethanesulfonamide
CID 13678597
N-(4-Fluorobenzylidene)methanesulfonamide
CID 9581565
N-(4-Trifluoromethylbenzylidene)methanesulfonamide
CID 9581578
Trifluoromethanesulfonate;1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium
CID 11100894

Frequently Asked Questions

What is the IUPAC name of benzylidene(dimethyl)azanium;trifluoromethanesulfonate?
The IUPAC name of benzylidene(dimethyl)azanium;trifluoromethanesulfonate (CID 11961688) is benzylidene(dimethyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for benzylidene(dimethyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for benzylidene(dimethyl)azanium;trifluoromethanesulfonate is C[N+](C)=Cc1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of benzylidene(dimethyl)azanium;trifluoromethanesulfonate?
The InChIKey is CZFYZTBZNJXKSL-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12N.CHF3O3S/c1-10(2)8-9-6-4-3-5-7-9;2-1(3,4)8(5,6)7/h3-8H,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of benzylidene(dimethyl)azanium;trifluoromethanesulfonate?
benzylidene(dimethyl)azanium;trifluoromethanesulfonate has a molecular weight of 283.27 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidene(dimethyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 11961688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).