1,3,5-Trifluoro-2-isothiocyanatobenzene

C₇H₂F₃NSCAS 206761-91-3189.16 g/mol

Open in Covalent MOL file

Aryl halide Isothiocyanate

Properties

Molecular formula: C₇H₂F₃NS
Molar mass: 189.16 g/mol
Exact mass: 188.9860 Da
logP: 2.84Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Identifiers

CAS number

206761-91-3

SMILES

Fc1cc(F)c(N=C=S)c(F)c1

InChIKey

JPISVBDECFJHDB-UHFFFAOYSA-N

InChI

InChI=1S/C7H2F3NS/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H

Weigh it out

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

Names and synonyms

1 names

Benzene, 1,3,5-trifluoro-2-isothiocyanato-

Work with 1,3,5-Trifluoro-2-isothiocyanatobenzene

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

3,4-Difluorophenyl isothiocyanate113028-75-447 % similar 3-Fluorophenyl isothiocyanate404-72-847 % similar 4-Fluorophenyl isothiocyanate1544-68-947 % similar Pentafluorophenylisothiocyanate35923-79-646 % similar 2-Fluorophenyl isothiocyanate38985-64-744 % similar 2,6-Dichlorophenyl isothiocyanate6590-95-042 % similar 1-Bromo-4-fluoro-2-isothiocyanatobenzene175205-35-342 % similar 4-Fluoro-2-isothiocyanato-1-methylbenzene175205-39-742 % similar

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

Elsewhere

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