chempirical

4-(Trifluoromethylthio)benzylamine

C8H8F3NSCAS 128273-56-3207.21 g/mol

Open in Covalent MOL file
H2NSFFF
Alkyl halidePrimary amineSulfide

Properties

Molecular formula
C8H8F3NS
Molar mass
207.21 g/mol
Exact mass
207.0330 Da
logP
2.76Crippen estimate
Polar surface area
26.0 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Identifiers

CAS number
128273-56-3
SMILES
C1=CC(=CC=C1CN)SC(F)(F)F
InChIKey
LACURGWEZCFLBO-UHFFFAOYSA-N
InChI
InChI=1S/C8H8F3NS/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H,5,12H2

Weigh it out

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

Work with 4-(Trifluoromethylthio)benzylamine

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

1-(Bromomethyl)-4-[(trifluoromethyl)thio]benzene21101-63-360 % similar 4-[(Trifluoromethyl)thio]benzenemethanol56456-52-160 % similar 4-[(Trifluoromethyl)thio]benzenamine372-16-755 % similar 4-(Trifluoromethylthio)phenylacetic acid102582-93-450 % similar 4-[(Trifluoromethyl)thio]benzeneacetic acid243977-23-350 % similar 4-(Trifluoromethyl)benzylamine3300-51-450 % similar 1-Chloro-4-[(trifluoromethyl)thio]benzene407-16-950 % similar [(Trifluoromethyl)thio]benzene456-56-450 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook