chempirical

2-[(Trifluoromethyl)thio]benzenamine

C7H6F3NSCAS 347-55-7193.19 g/mol

Open in Covalent MOL file
H2NSFFF
Alkyl halidePrimary amineSulfide

Properties

Molecular formula
C7H6F3NS
Molar mass
193.19 g/mol
Exact mass
193.0173 Da
Melting point
30–31 °C
Boiling point
70–72 °C (at 7 Torr)
logP
2.88Crippen estimate
Polar surface area
26.0 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Identifiers

CAS number
347-55-7
SMILES
Nc1ccccc1SC(F)(F)F
InChIKey
HIPLFBJHUALLRK-UHFFFAOYSA-N
InChI
InChI=1S/C7H6F3NS/c8-7(9,10)12-6-4-2-1-3-5(6)11/h1-4H,11H2

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Names and synonyms

3 names
  • Benzenamine, 2-[(trifluoromethyl)thio]-
  • Aniline, o-[(trifluoromethyl)thio]-
  • 2-[(Trifluoromethyl)thio]aniline

Work with 2-[(Trifluoromethyl)thio]benzenamine

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

Bis(2-aminophenyl) disulfide1141-88-454 % similar 2-(Methylthio)aniline2987-53-348 % similar 2-(Phenylthio)aniline1134-94-747 % similar [(Trifluoromethyl)thio]benzene456-56-446 % similar 2-(Trifluoromethyl)aniline88-17-543 % similar Benzenamine, 2-(phenylthio)-, hydrochloride (1:1)6764-13-242 % similar 3-Chloro-4-[(trifluoromethyl)thio]benzenamine64628-74-642 % similar O-Phenylenediamine95-54-542 % similar

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

Same formula

3-[(Trifluoromethyl)thio]benzenamine369-68-6 4-[(Trifluoromethyl)thio]benzenamine372-16-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook