N-[2-Nitro-4-(trifluoromethyl)phenyl]piperazine

C₁₁H₁₂F₃N₃O₂CAS 58315-38-1275.23 g/mol

Open in Covalent MOL file

Alkyl halide Nitro Secondary amine Tertiary amine

Properties

Molecular formula: C₁₁H₁₂F₃N₃O₂
Molar mass: 275.23 g/mol
Exact mass: 275.0882 Da
logP: 2.02Crippen estimate
Polar surface area: 58.4 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

58315-38-1

SMILES

C1CN(CCN1)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]

InChIKey

YOBUPGXTLFRIJD-UHFFFAOYSA-N

InChI

InChI=1S/C11H12F3N3O2/c12-11(13,14)8-1-2-9(10(7-8)17(18)19)16-5-3-15-4-6-16/h1-2,7,15H,3-6H2

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Names and synonyms

1 names

1-[2-Nitro-4-(trifluoromethyl)phenyl]piperazine

Work with N-[2-Nitro-4-(trifluoromethyl)phenyl]piperazine

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

N-[2-Nitro-4-(trifluoromethyl)phenyl]pyrrolidine40832-82-479 % similar 2-[4-[2-Nitro-4-(trifluoromethyl)phenyl]piperazino]-1-ethanol330633-81-367 % similar 4-Dimethylamino-3-nitrobenzotrifluoride40700-38-762 % similar 1-(2-Nitrophenyl)piperazine59084-06-959 % similar 1-Methyl-1-(2-nitro-4-(trifluoromethyl)phenyl)hydrazine120940-43-458 % similar 2-Nitro-4-(trifluoromethyl)benzyl chloride225656-59-755 % similar 2,5-Bis(trifluoromethyl)nitrobenzene320-88-755 % similar 4-Fluoro-3-nitrobenzotrifluoride367-86-253 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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