dimethyl-[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate

C11H14F3NO3S — CID 15552417

IUPACdimethyl-[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate
SMILESCc1ccc(C=[N+](C)C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H14N.CHF3O3S/c1-9-4-6-10(7-5-9)8-11(2)3;2-1(3,4)8(5,6)7/h4-8H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyRCVXCLIVCXEJGY-UHFFFAOYSA-M
MW297.30 g/mol
LogP1.74
Rot. Bonds1

About dimethyl-[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate

dimethyl-[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate (PubChem CID 15552417) has the molecular formula C11H14F3NO3S and a molecular weight of 297.30 g/mol. Its IUPAC name is dimethyl-[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namedimethyl-[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate
PubChem CID15552417
Molecular FormulaC11H14F3NO3S
Molecular Weight297.30 g/mol
Exact Mass297.06
IUPAC Namedimethyl-[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate
SMILESCc1ccc(C=[N+](C)C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H14N.CHF3O3S/c1-9-4-6-10(7-5-9)8-11(2)3;2-1(3,4)8(5,6)7/h4-8H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyRCVXCLIVCXEJGY-UHFFFAOYSA-M
XLogP1.74
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 51.74
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
CID 5395688
CID 5395688
(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
N-tert-Butyl-4-(trifluoromethyl)benzenemethaneimine
CID 11608305
(NE)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide
CID 87446436
(NE)-N-[(4-fluorophenyl)methylidene]-2-methylpropane-2-sulfonamide
CID 135035056
(NE)-N-benzylidene-1,1,1-trifluoromethanesulfonamide
CID 13678597
CID 6338878
CID 6338878
N-(4-Fluorobenzylidene)methanesulfonamide
CID 9581565

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate?
The IUPAC name of dimethyl-[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate (CID 15552417) is dimethyl-[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate.
What is the SMILES notation for dimethyl-[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate?
The canonical SMILES for dimethyl-[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate is Cc1ccc(C=[N+](C)C)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of dimethyl-[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate?
The InChIKey is RCVXCLIVCXEJGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14N.CHF3O3S/c1-9-4-6-10(7-5-9)8-11(2)3;2-1(3,4)8(5,6)7/h4-8H,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of dimethyl-[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate?
dimethyl-[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate has a molecular weight of 297.30 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate is sourced from PubChem (CID 15552417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).