(4-ethenylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate

C13H18F3NO3S — CID 164576969

IUPAC(4-ethenylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate
SMILESC=Cc1ccc(C[N+](C)(C)C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H18N.CHF3O3S/c1-5-11-6-8-12(9-7-11)10-13(2,3)4;2-1(3,4)8(5,6)7/h5-9H,1,10H2,2-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyZRKQXGIRZZFPOD-UHFFFAOYSA-M
MW325.35 g/mol
LogP2.59
Rot. Bonds3

About (4-ethenylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate

(4-ethenylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate (PubChem CID 164576969) has the molecular formula C13H18F3NO3S and a molecular weight of 325.35 g/mol. Its IUPAC name is (4-ethenylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-ethenylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate
PubChem CID164576969
Molecular FormulaC13H18F3NO3S
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC Name(4-ethenylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate
SMILESC=Cc1ccc(C[N+](C)(C)C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H18N.CHF3O3S/c1-5-11-6-8-12(9-7-11)10-13(2,3)4;2-1(3,4)8(5,6)7/h5-9H,1,10H2,2-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyZRKQXGIRZZFPOD-UHFFFAOYSA-M
XLogP2.59
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-[4-(Trifluoromethyl)benzyl]azepane
CID 792578
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CID 29688
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CID 118985
N-[(3-fluorophenyl)methyl]-N-methylaminosulfonamide
CID 43132044
1-(2-(Diphenylphosphino)phenyl)-N,N,N-trimethylmethanaminium trifluoromethanesulfonate
CID 56835718
Benzyl(ethyl)dimethylammonium Bis(trifluoromethanesulfonyl)imide
CID 87176851
3-[Benzyl(dimethyl)ammonio]propane-1-sulfonate
CID 4386830
1-[(3-Fluorophenyl)methyl]-4-methylsulfonylpiperazine
CID 2258518
N-Methyl-N-2-propyn-1-yl-4-(trifluoromethyl)benzenemethanamine
CID 87520591
n,n-Diethyl-alpha,alpha-difluorobenzylamine
CID 10397863
N,N-Dimethyl-alpha,alpha-difluorobenzylamine
CID 10464747
Trifluoro-methanesulfonic acid 1-benzyl-1,2,5,6-tetrahydro-pyridin-3-yl ester
CID 10947197

Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate?
The IUPAC name of (4-ethenylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate (CID 164576969) is (4-ethenylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-ethenylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate?
The canonical SMILES for (4-ethenylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate is C=Cc1ccc(C[N+](C)(C)C)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-ethenylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate?
The InChIKey is ZRKQXGIRZZFPOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18N.CHF3O3S/c1-5-11-6-8-12(9-7-11)10-13(2,3)4;2-1(3,4)8(5,6)7/h5-9H,1,10H2,2-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (4-ethenylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate?
(4-ethenylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate has a molecular weight of 325.35 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 164576969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).