chempirical

3-Amino-4-mercaptobenzotrifluoride hydrochloride

C7H7ClF3NSCAS 4274-38-8229.65 g/mol

Open in Covalent MOL file
HClNH2FFFHS
Alkyl halidePrimary amineThiol

Properties

Molecular formula
C7H7ClF3NS
Molar mass
229.65 g/mol
Exact mass
228.9940 Da
Melting point
200–202 °C
logP
3.00Crippen estimate
Polar surface area
26.0 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
0

Identifiers

CAS number
4274-38-8
SMILES
Cl.Nc1cc(C(F)(F)F)ccc1S
InChIKey
FIAGYDIJZOWVAB-UHFFFAOYSA-N
InChI
InChI=1S/C7H6F3NS.ClH/c8-7(9,10)4-1-2-6(12)5(11)3-4;/h1-3,12H,11H2;1H

Weigh it out

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

Names and synonyms

6 names
  • Benzenethiol, 2-amino-4-(trifluoromethyl)-, hydrochloride (1:1)
  • p-Toluenethiol, 2-amino-α,α,α-trifluoro-, hydrochloride
  • Benzenethiol, 2-amino-4-(trifluoromethyl)-, hydrochloride
  • 4-Trifluoromethyl-2-aminothiophenol hydrochloride
  • 2-Amino-4-(trifluoromethyl)benzenethiol hydrochloride
  • 2-Amino-4-(trifluoromethyl)benzene-1-thiol hydrochloride

Work with 3-Amino-4-mercaptobenzotrifluoride hydrochloride

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

2-Iodo-5-(trifluoromethyl)aniline105202-02-651 % similar 2-Chloro-5-(trifluoromethyl)aniline121-50-651 % similar 2-Bromo-5-trifluoromethylaniline454-79-551 % similar 2-Methoxy-5-(trifluoromethyl)aniline349-65-549 % similar 4-(Trifluoromethyl)aniline hydrochloride90774-69-948 % similar 2-Amino-4-(trifluoromethyl)benzonitrile1483-54-147 % similar 2-Chloro-4-trifluoromethylaniline39885-50-247 % similar 2-Amino-5-(trifluoromethyl)phenol454-82-047 % similar

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

Elsewhere

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