N-Methylanilinium trifluoroacetate

C₉H₁₀F₃NO₂CAS 29885-95-8221.18 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid Secondary amine

Properties

Molecular formula: C₉H₁₀F₃NO₂
Molar mass: 221.18 g/mol
Exact mass: 221.0664 Da
logP: 2.36Crippen estimate
Polar surface area: 49.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation20% of notifiers
H319 Causes serious eye irritation20% of notifiers
H332 Harmful if inhaled100% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure80% of notifiers
H411 Toxic to aquatic life with long lasting effects80% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P501

Identifiers

CAS number

29885-95-8

SMILES

CNc1ccccc1.O=C(O)C(F)(F)F

InChIKey

TXXJGCVOHDSYBC-UHFFFAOYSA-N

InChI

InChI=1S/C7H9N.C2HF3O2/c1-8-7-5-3-2-4-6-7;3-2(4,5)1(6)7/h2-6,8H,1H3;(H,6,7)

Weigh it out

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

Names and synonyms

5 names

Benzenamine, N-methyl-, 2,2,2-trifluoroacetate (1:1)
Acetic acid, trifluoro-, compd. with N-methylaniline (1:1)
Benzenamine, N-methyl-, trifluoroacetate
Aniline, N-methyl-, trifluoroacetate
Acetic acid, trifluoro-, compd. with N-methylbenzenamine (1:1)

Work with N-Methylanilinium trifluoroacetate

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.

Trifluoroacetic acid76-05-1Free acid Trifluoroacetic acid-d599-00-8Free acid, labelled N-Methylaniline100-61-8Free base Sodium trifluoroacetate2923-18-4Salt Silver trifluoroacetate2966-50-9Salt Mercuric trifluoroacetate13257-51-7Salt Lithium trifluoroacetate2923-17-3Salt Pyridinium trifluoroacetate464-05-1Salt Thallium(III) trifluoroacetate23586-53-0Salt Potassium trifluoroacetate2923-16-2Salt Copper(II) trifluoroacetate hydrate123333-88-0Salt LL-37 (human) trifluoroacetate salt597562-32-8Salt

Similar compounds

Rhodium (II) Trifluoroacetate dimer31126-95-147 % similar Atrolactic acid515-30-046 % similar 2,2-Diphenylpropionic acid5558-66-744 % similar 2-Methyl-2-phenylpropanoic acid826-55-144 % similar Triphenylacetic acid595-91-544 % similar 4-(Methylamino)benzoic acid10541-83-043 % similar (S)-Methoxy(trifluoromethyl)phenylacetic acid17257-71-543 % similar (R)-Alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic acid20445-31-243 % similar

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

Same formula

3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinemethanol103577-66-8

Elsewhere

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