3-Bromo-4,5-diaminobenzotrifluoride

C₇H₆BrF₃N₂CAS 113170-72-2255.04 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Primary amine

Properties

Molecular formula: C₇H₆BrF₃N₂
Molar mass: 255.04 g/mol
Exact mass: 253.9666 Da
logP: 2.63Crippen estimate
Polar surface area: 52.0 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 0

Hazards

Danger

H302 Harmful if swallowed97.8% of notifiers
H311 Toxic in contact with skin11.1% of notifiers
H315 Causes skin irritation97.8% of notifiers
H319 Causes serious eye irritation97.8% of notifiers
H332 Harmful if inhaled11.1% of notifiers
H335 May cause respiratory irritation97.8% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

113170-72-2

SMILES

C1=C(C=C(C(=C1N)N)Br)C(F)(F)F

InChIKey

OVGAPUVMLZWQQF-UHFFFAOYSA-N

InChI

InChI=1S/C7H6BrF3N2/c8-4-1-3(7(9,10)11)2-5(12)6(4)13/h1-2H,12-13H2

Weigh it out

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

Work with 3-Bromo-4,5-diaminobenzotrifluoride

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-Amino-3,5-dibromobenzotrifluoride72678-19-478 % similar 2-Bromo-6-chloro-4-(trifluoromethyl)aniline109919-26-864 % similar 3,5-Bis(trifluoromethyl)-1,2-diaminobenzene367-65-761 % similar 2-Bromo-5-trifluoromethylaniline454-79-559 % similar 2-Bromo-4-trifluoromethylaniline57946-63-159 % similar 3-Chloro-5-(trifluoromethyl)-1,2-benzenediamine132915-80-158 % similar 4-Amino-3-bromo-5-nitrobenzotrifluoride113170-71-154 % similar 2-Bromo-3,5-bis(trifluoromethyl)aniline174824-16-953 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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