2-[4-[2-Nitro-4-(trifluoromethyl)phenyl]piperazino]-1-ethanol

C₁₃H₁₆F₃N₃O₃CAS 330633-81-3319.28 g/mol

Open in Covalent MOL file

Alcohol Alkyl halide Nitro Tertiary amine

Properties

Molecular formula: C₁₃H₁₆F₃N₃O₃
Molar mass: 319.28 g/mol
Exact mass: 319.1144 Da
logP: 1.73Crippen estimate
Polar surface area: 69.8 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 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

330633-81-3

SMILES

C1CN(CCN1CCO)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]

InChIKey

CSQYNPKWTDSSNB-UHFFFAOYSA-N

InChI

InChI=1S/C13H16F3N3O3/c14-13(15,16)10-1-2-11(12(9-10)19(21)22)18-5-3-17(4-6-18)7-8-20/h1-2,9,20H,3-8H2

Weigh it out

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Work with 2-[4-[2-Nitro-4-(trifluoromethyl)phenyl]piperazino]-1-ethanol

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]pyrrolidine40832-82-472 % similar N-[2-Nitro-4-(trifluoromethyl)phenyl]piperazine58315-38-167 % similar 4-Dimethylamino-3-nitrobenzotrifluoride40700-38-757 % similar 1-Methyl-1-(2-nitro-4-(trifluoromethyl)phenyl)hydrazine120940-43-454 % similar 2-Nitro-4-(trifluoromethyl)phenol400-99-751 % similar 2,5-Bis(trifluoromethyl)nitrobenzene320-88-750 % similar 4-Fluoro-3-nitrobenzotrifluoride367-86-249 % similar 2-Nitro-4-(trifluoromethyl)benzyl chloride225656-59-748 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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