benzylidene-methyl-prop-2-enylazanium;trifluoromethanesulfonate

C12H14F3NO3S — CID 135005659

IUPACbenzylidene-methyl-prop-2-enylazanium;trifluoromethanesulfonate
SMILESC=CC/[N+](C)=C/c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H14N.CHF3O3S/c1-3-9-12(2)10-11-7-5-4-6-8-11;2-1(3,4)8(5,6)7/h3-8,10H,1,9H2,2H3;(H,5,6,7)/q+1;/p-1/b12-10+;
InChIKeyXNNRZDPLNDKDSH-VHPXAQPISA-M
MW309.31 g/mol
LogP1.99
Rot. Bonds3

About benzylidene-methyl-prop-2-enylazanium;trifluoromethanesulfonate

benzylidene-methyl-prop-2-enylazanium;trifluoromethanesulfonate (PubChem CID 135005659) has the molecular formula C12H14F3NO3S and a molecular weight of 309.31 g/mol. Its IUPAC name is benzylidene-methyl-prop-2-enylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebenzylidene-methyl-prop-2-enylazanium;trifluoromethanesulfonate
PubChem CID135005659
Molecular FormulaC12H14F3NO3S
Molecular Weight309.31 g/mol
Exact Mass309.06
IUPAC Namebenzylidene-methyl-prop-2-enylazanium;trifluoromethanesulfonate
SMILESC=CC/[N+](C)=C/c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H14N.CHF3O3S/c1-3-9-12(2)10-11-7-5-4-6-8-11;2-1(3,4)8(5,6)7/h3-8,10H,1,9H2,2H3;(H,5,6,7)/q+1;/p-1/b12-10+;
InChIKeyXNNRZDPLNDKDSH-VHPXAQPISA-M
XLogP1.99
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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,R)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide
CID 11208178
(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
N-(4-Fluorobenzylidene)methanesulfonamide
CID 9581565
N-(4-Trifluoromethylbenzylidene)methanesulfonamide
CID 9581578
Trifluoromethanesulfonate;1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium
CID 11100894
Dimethyl-[(2-methylsulfanylphenyl)methylidene]azanium;trifluoromethanesulfonate
CID 11381899
(2-Diphenylphosphanylphenyl)methylidene-dimethylazanium;trifluoromethanesulfonate
CID 11397186
(NE,S)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide
CID 11471408
(4,4-Dimethyl-1-phenylpent-2-ynylidene)-dimethylazanium;trifluoromethanesulfonate
CID 11845714

Frequently Asked Questions

What is the IUPAC name of benzylidene-methyl-prop-2-enylazanium;trifluoromethanesulfonate?
The IUPAC name of benzylidene-methyl-prop-2-enylazanium;trifluoromethanesulfonate (CID 135005659) is benzylidene-methyl-prop-2-enylazanium;trifluoromethanesulfonate.
What is the SMILES notation for benzylidene-methyl-prop-2-enylazanium;trifluoromethanesulfonate?
The canonical SMILES for benzylidene-methyl-prop-2-enylazanium;trifluoromethanesulfonate is C=CC/[N+](C)=C/c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of benzylidene-methyl-prop-2-enylazanium;trifluoromethanesulfonate?
The InChIKey is XNNRZDPLNDKDSH-VHPXAQPISA-M. The full InChI is InChI=1S/C11H14N.CHF3O3S/c1-3-9-12(2)10-11-7-5-4-6-8-11;2-1(3,4)8(5,6)7/h3-8,10H,1,9H2,2H3;(H,5,6,7)/q+1;/p-1/b12-10+;.
What are the key properties of benzylidene-methyl-prop-2-enylazanium;trifluoromethanesulfonate?
benzylidene-methyl-prop-2-enylazanium;trifluoromethanesulfonate has a molecular weight of 309.31 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidene-methyl-prop-2-enylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 135005659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).