4'-Nitro-2'-(trifluoromethyl)acetanilide

C₉H₇F₃N₂O₃CAS 395-68-6248.16 g/mol

Open in Covalent MOL file

Alkyl halide Amide Nitro

Properties

Molecular formula: C₉H₇F₃N₂O₃
Molar mass: 248.16 g/mol
Exact mass: 248.0409 Da
logP: 2.57Crippen estimate
Polar surface area: 72.2 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation11.4% of notifiers
H317 May cause an allergic skin reaction88.6% of notifiers
H319 Causes serious eye irritation11.4% of notifiers
H335 May cause respiratory irritation11.4% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

395-68-6

SMILES

CC(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])C(F)(F)F

InChIKey

RBEVUHKSMGYLIF-UHFFFAOYSA-N

InChI

InChI=1S/C9H7F3N2O3/c1-5(15)13-8-3-2-6(14(16)17)4-7(8)9(10,11)12/h2-4H,1H3,(H,13,15)

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Names and synonyms

1 names

4-Nitro-2-(trifluoromethyl)acetanilide

Work with 4'-Nitro-2'-(trifluoromethyl)acetanilide

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-Methyl-5-nitrobenzotrifluoride89976-12-559 % similar 2-Methyl-4-nitrobenzotrifluoride1960-52-756 % similar 4'-Fluoro-2'-nitroacetanilide448-39-554 % similar 2-Fluoro-5-nitrobenzotrifluoride400-74-853 % similar 4-Nitro-2-(trifluoromethyl)benzoic acid320-37-653 % similar 4-Nitro-alpha,alpha,alpha-trifluoro-o-toluidine121-01-752 % similar 2-Bromo-5-nitrobenzotrifluoride367-67-952 % similar 2-Chloro-5-nitrobenzotrifluoride777-37-752 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Nitro-3-trifluoromethylacetanilide393-12-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook