benzylidene-di(propan-2-yl)azanium;trifluoromethanesulfonate

C14H20F3NO3S — CID 10871506

IUPACbenzylidene-di(propan-2-yl)azanium;trifluoromethanesulfonate
SMILESCC(C)[N+](=Cc1ccccc1)C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H20N.CHF3O3S/c1-11(2)14(12(3)4)10-13-8-6-5-7-9-13;2-1(3,4)8(5,6)7/h5-12H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyAUIZFMMXMNRNEE-UHFFFAOYSA-M
MW339.38 g/mol
LogP2.99
Rot. Bonds3

About benzylidene-di(propan-2-yl)azanium;trifluoromethanesulfonate

benzylidene-di(propan-2-yl)azanium;trifluoromethanesulfonate (PubChem CID 10871506) has the molecular formula C14H20F3NO3S and a molecular weight of 339.38 g/mol. Its IUPAC name is benzylidene-di(propan-2-yl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebenzylidene-di(propan-2-yl)azanium;trifluoromethanesulfonate
PubChem CID10871506
Molecular FormulaC14H20F3NO3S
Molecular Weight339.38 g/mol
Exact Mass339.11
IUPAC Namebenzylidene-di(propan-2-yl)azanium;trifluoromethanesulfonate
SMILESCC(C)[N+](=Cc1ccccc1)C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H20N.CHF3O3S/c1-11(2)14(12(3)4)10-13-8-6-5-7-9-13;2-1(3,4)8(5,6)7/h5-12H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyAUIZFMMXMNRNEE-UHFFFAOYSA-M
XLogP2.99
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.99
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

Dimethyl-[methylselanyl(phenyl)methylidene]azanium;trifluoromethanesulfonate
CID 176426508
(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
(2-Diphenylphosphanylphenyl)methylidene-dimethylazanium;trifluoromethanesulfonate
CID 11397186
(3-Cyclopropyl-1-phenylprop-2-ynylidene)-dimethylazanium;trifluoromethanesulfonate
CID 11845547
(4,4-Dimethyl-1-phenylpent-2-ynylidene)-dimethylazanium;trifluoromethanesulfonate
CID 11845714
[(2-Tert-butyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate
CID 11845716
Benzylidene(dimethyl)azanium;trifluoromethanesulfonate
CID 11961688
Dimethyl-[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate
CID 15552417
(E)-benzylidene-methyl-(trimethylsilylmethyl)azanium;trifluoromethanesulfonate
CID 134877666

Frequently Asked Questions

What is the IUPAC name of benzylidene-di(propan-2-yl)azanium;trifluoromethanesulfonate?
The IUPAC name of benzylidene-di(propan-2-yl)azanium;trifluoromethanesulfonate (CID 10871506) is benzylidene-di(propan-2-yl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for benzylidene-di(propan-2-yl)azanium;trifluoromethanesulfonate?
The canonical SMILES for benzylidene-di(propan-2-yl)azanium;trifluoromethanesulfonate is CC(C)[N+](=Cc1ccccc1)C(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of benzylidene-di(propan-2-yl)azanium;trifluoromethanesulfonate?
The InChIKey is AUIZFMMXMNRNEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20N.CHF3O3S/c1-11(2)14(12(3)4)10-13-8-6-5-7-9-13;2-1(3,4)8(5,6)7/h5-12H,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of benzylidene-di(propan-2-yl)azanium;trifluoromethanesulfonate?
benzylidene-di(propan-2-yl)azanium;trifluoromethanesulfonate has a molecular weight of 339.38 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidene-di(propan-2-yl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 10871506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).