4-Cyano-3-(trifluoromethyl)aniline

C₈H₅F₃N₂CAS 654-70-6186.14 g/mol

Open in Covalent MOL file

Alkyl halide Nitrile Primary amine

Properties

Molecular formula: C₈H₅F₃N₂
Molar mass: 186.14 g/mol
Exact mass: 186.0405 Da
logP: 2.16Crippen estimate
Polar surface area: 49.8 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed13.8% of notifiers
H302 Harmful if swallowed81.5% of notifiers
H311 Toxic in contact with skin16.9% of notifiers
H315 Causes skin irritation24.6% of notifiers
H317 May cause an allergic skin reaction67.7% of notifiers
H319 Causes serious eye irritation23.1% of notifiers
H330 Fatal if inhaled10.8% of notifiers
H335 May cause respiratory irritation12.3% of notifiers

Aggregated from 65 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

654-70-6

SMILES

N#Cc1ccc(N)cc1C(F)(F)F

InChIKey

PMDYLCUKSLBUHO-UHFFFAOYSA-N

InChI

InChI=1S/C8H5F3N2/c9-8(10,11)7-3-6(13)2-1-5(7)4-12/h1-3H,13H2

Weigh it out

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

Names and synonyms

6 names

Benzonitrile, 4-amino-2-(trifluoromethyl)-
o-Tolunitrile, 4-amino-α,α,α-trifluoro-
4-Amino-2-(trifluoromethyl)benzonitrile
4-Amino-α,α,α-trifluoro-o-tolunitrile
5-Amino-2-cyanobenzotrifluoride
2-Trifluoromethyl-4-aminobenzonitrile

Work with 4-Cyano-3-(trifluoromethyl)aniline

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

Similar compounds

2,4-Bis(trifluoromethyl)benzonitrile177952-38-464 % similar 4-Fluoro-2-trifluoromethylbenzonitrile194853-86-662 % similar 4-Hydroxy-2-(trifluoromethyl)benzonitrile320-42-362 % similar 4-Iodo-2-(trifluoromethyl)benzonitrile101066-87-960 % similar 4-Bromo-2-(trifluoromethyl)benzonitrile191165-13-660 % similar 4-Chloro-2-(trifluoromethyl)benzonitrile320-41-260 % similar 4-Amino-1,2-benzenedicarbonitrile56765-79-858 % similar 2,2'-Bis(trifluoromethyl)benzidine341-58-256 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Amino-4-(trifluoromethyl)benzonitrile1483-54-1 2-(Trifluoromethyl)-1H-benzimidazole312-73-2 2-Amino-5-cyanobenzotrifluoride327-74-2 2-Amino-3-(trifluoromethyl)benzonitrile58458-14-3

Elsewhere

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