4-(Trifluoromethylthio)benzylamine

C₈H₈F₃NSCAS 128273-56-3207.21 g/mol

Open in Covalent MOL file

Alkyl halide Primary amine Sulfide

Properties

Molecular formula: C₈H₈F₃NS
Molar mass: 207.21 g/mol
Exact mass: 207.0330 Da
logP: 2.76Crippen estimate
Polar surface area: 26.0 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers

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

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

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)phenylacetonitrile70124-90-255 % similar 4-(Trifluoromethylthio)phenylacetic acid102582-93-450 % similar 4-[(Trifluoromethyl)thio]benzeneacetic acid243977-23-350 % similar 4-(Trifluoromethyl)benzylamine3300-51-450 % similar 4-(Trifluoromethylthio)bromobenzene333-47-150 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Amino-4-(methylthio)benzotrifluoride207974-07-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook