Pd 169316

C₂₀H₁₃FN₄O₂CAS 152121-53-4360.35 g/mol

Open in Covalent MOL file

Aryl halide Nitro

Properties

Molecular formula: C₂₀H₁₃FN₄O₂
Molar mass: 360.35 g/mol
Exact mass: 360.1023 Da
logP: 4.85Crippen estimate
Polar surface area: 84.7 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 4

Hazards

Danger

H301 Toxic if swallowed97.5% of notifiers
H315 Causes skin irritation97.5% of notifiers
H318 Causes serious eye damage97.5% of notifiers
H335 May cause respiratory irritation97.5% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

152121-53-4

SMILES

C1=CC(=CC=C1C2=NC(=C(N2)C3=CC=NC=C3)C4=CC=C(C=C4)F)[N+](=O)[O-]

InChIKey

BGIYKDUASORTBB-UHFFFAOYSA-N

InChI

InChI=1S/C20H13FN4O2/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(8-4-15)25(26)27/h1-12H,(H,23,24)

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Work with Pd 169316

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

4-(4-Fluorophenyl)-2-(4-hydroxyphenyl)-5-(4-pyridyl)-1H-imidazole152121-30-763 % similar SB 203580152121-47-658 % similar 4-Fluoronitrobenzene350-46-950 % similar 4-Nitropyridine1122-61-848 % similar 4-Fluoro-4'-nitrobenzophenone2195-47-342 % similar 4-(4-Nitrobenzyl)pyridine1083-48-341 % similar 4,4'-Dinitro-1,1'-biphenyl1528-74-140 % similar 3-(4-Nitrophenyl)-1H-pyrazole20583-31-739 % similar

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

Elsewhere

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