benzyl-(2,2-dimethylpropylidene)-methylazanium;trifluoromethanesulfonate

C14H20F3NO3S — CID 135005661

IUPACbenzyl-(2,2-dimethylpropylidene)-methylazanium;trifluoromethanesulfonate
SMILESC/[N+](=C\C(C)(C)C)Cc1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H20N.CHF3O3S/c1-13(2,3)11-14(4)10-12-8-6-5-7-9-12;2-1(3,4)8(5,6)7/h5-9,11H,10H2,1-4H3;(H,5,6,7)/q+1;/p-1/b14-11+;
InChIKeyCKKNEGZCQUIPDE-JHGYPSGKSA-M
MW339.38 g/mol
LogP3.00
Rot. Bonds2

About benzyl-(2,2-dimethylpropylidene)-methylazanium;trifluoromethanesulfonate

benzyl-(2,2-dimethylpropylidene)-methylazanium;trifluoromethanesulfonate (PubChem CID 135005661) has the molecular formula C14H20F3NO3S and a molecular weight of 339.38 g/mol. Its IUPAC name is benzyl-(2,2-dimethylpropylidene)-methylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebenzyl-(2,2-dimethylpropylidene)-methylazanium;trifluoromethanesulfonate
PubChem CID135005661
Molecular FormulaC14H20F3NO3S
Molecular Weight339.38 g/mol
Exact Mass339.11
IUPAC Namebenzyl-(2,2-dimethylpropylidene)-methylazanium;trifluoromethanesulfonate
SMILESC/[N+](=C\C(C)(C)C)Cc1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H20N.CHF3O3S/c1-13(2,3)11-14(4)10-12-8-6-5-7-9-12;2-1(3,4)8(5,6)7/h5-9,11H,10H2,1-4H3;(H,5,6,7)/q+1;/p-1/b14-11+;
InChIKeyCKKNEGZCQUIPDE-JHGYPSGKSA-M
XLogP3.00
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.00
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

Benzyl(ethyl)dimethylammonium Bis(trifluoromethanesulfonyl)imide
CID 87176851
N,N,N-trimethyl-1-benzylammonium triflate
CID 21910282
N-benzyltriethylammonium bis(trifluoromethylsulfonyl)imide
CID 129859057
Trifluoromethanesulfonate;trimethyl-[(4-methylphenyl)methyl]azanium
CID 157926506
1-(4-fluorophenyl)-N,N,N-trimethylmethanaminium trifluoromethanesulfonate
CID 164576964
N,N,N-trimethyl-1-(4-vinylphenyl)methanaminium trifluoromethanesulfonate
CID 164576969
N,N,N-trimethyl-1-(4-(t-butyl)phenyl)methanaminium trifluoromethanesulfonate
CID 164576987
N,N,N-trimethyl-1-(4-(trifluoromethyl)phenyl)methanaminium trifluoromethanesulfonate
CID 164576988
Benzylidene(dimethyl)azanium;trifluoromethanesulfonate
CID 11961688
N-benzyl-1,1,1-trifluoro-N-methylmethanesulfonamide
CID 12489736
N-benzyl-N-ethynyl-1,1,1-trifluoromethanesulfonamide
CID 15849916
N-allenyl-N-benzyltrifluoromethanesulfonamide
CID 125499146

Frequently Asked Questions

What is the IUPAC name of benzyl-(2,2-dimethylpropylidene)-methylazanium;trifluoromethanesulfonate?
The IUPAC name of benzyl-(2,2-dimethylpropylidene)-methylazanium;trifluoromethanesulfonate (CID 135005661) is benzyl-(2,2-dimethylpropylidene)-methylazanium;trifluoromethanesulfonate.
What is the SMILES notation for benzyl-(2,2-dimethylpropylidene)-methylazanium;trifluoromethanesulfonate?
The canonical SMILES for benzyl-(2,2-dimethylpropylidene)-methylazanium;trifluoromethanesulfonate is C/[N+](=C\C(C)(C)C)Cc1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of benzyl-(2,2-dimethylpropylidene)-methylazanium;trifluoromethanesulfonate?
The InChIKey is CKKNEGZCQUIPDE-JHGYPSGKSA-M. The full InChI is InChI=1S/C13H20N.CHF3O3S/c1-13(2,3)11-14(4)10-12-8-6-5-7-9-12;2-1(3,4)8(5,6)7/h5-9,11H,10H2,1-4H3;(H,5,6,7)/q+1;/p-1/b14-11+;.
What are the key properties of benzyl-(2,2-dimethylpropylidene)-methylazanium;trifluoromethanesulfonate?
benzyl-(2,2-dimethylpropylidene)-methylazanium;trifluoromethanesulfonate has a molecular weight of 339.38 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(2,2-dimethylpropylidene)-methylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 135005661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).