3-(Trifluoromethyl)phenyltrimethylammonium iodide

C₁₀H₁₃F₃INCAS 27389-57-7331.12 g/mol

Open in Covalent MOL file

Alkyl halide Quaternary ammonium

Properties

Molecular formula: C₁₀H₁₃F₃IN
Molar mass: 331.12 g/mol
Exact mass: 331.0045 Da
logP: -0.09Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

27389-57-7

SMILES

C[N+](C)(C)C1=CC=CC(=C1)C(F)(F)F.[I-]

InChIKey

VKZIUXSJJSEBAK-UHFFFAOYSA-M

InChI

InChI=1S/C10H13F3N.HI/c1-14(2,3)9-6-4-5-8(7-9)10(11,12)13;/h4-7H,1-3H3;1H/q+1;/p-1

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 3-(Trifluoromethyl)phenyltrimethylammonium iodide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

3-(Trifluoromethyl)phenyltrimethylammonium hydroxide68254-41-1Salt

Similar compounds

3,5-Bis(trifluoromethyl)benzene402-31-352 % similar Trimethylphenylammonium iodide98-04-448 % similar 1-Methyl-3-(trifluoromethyl)benzene401-79-647 % similar Alpha,alpha,alpha,3-Tetrafluorotoluene401-80-945 % similar 3-Chlorobenzotrifluoride98-15-744 % similar 1-Methoxy-3-(trifluoromethyl)benzene454-90-043 % similar 1-(Trichloromethyl)-3-(trifluoromethyl)benzene16766-90-843 % similar 1-Bromo-3-(trifluoromethyl)benzene401-78-543 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook