5-(Trifluoromethyl)-1H-indole

C9H6F3NCAS 100846-24-0185.15 g/mol

Open in Covalent MOL file
NHFFF
Alkyl halide

Properties

Molecular formula
C9H6F3N
Molar mass
185.15 g/mol
Exact mass
185.0452 Da
logP
3.19Crippen estimate
Polar surface area
15.8 Ų
H-bond donors / acceptors
1 / 0
Rotatable bonds
0

Hazards

Danger
Acute Toxic (GHS06)Irritant (GHS07)

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
100846-24-0
SMILES
C1=CC2=C(C=CN2)C=C1C(F)(F)F
InChIKey
LCFDJWUYKUPBJM-UHFFFAOYSA-N
InChI
InChI=1S/C9H6F3N/c10-9(11,12)7-1-2-8-6(5-7)3-4-13-8/h1-5,13H

Weigh it out

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

Names and synonyms

1 names
  • 5-(Trifluoromethyl)indole

Work with 5-(Trifluoromethyl)-1H-indole

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

6-(Trifluoromethyl)-4-quinolinol49713-51-157 % similar 4-Hydroxy-7-(trifluoromethyl)quinoline322-97-453 % similar 7-(Trifluoromethyl)quinoline-4-thiol64415-07-253 % similar 5-Fluoroindole399-52-052 % similar 5-Methylindole614-96-048 % similar 5-Bromoindole10075-50-047 % similar 5-Iodo-1H-indole16066-91-447 % similar 5-Chloroindole17422-32-147 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-(Trifluoromethyl)-1H-indole128562-95-8 6-(Trifluoromethyl)indole13544-43-9 4-(Trifluoromethyl)benzeneacetonitrile2338-75-2 [3-(Trifluoromethyl)phenyl]acetonitrile2338-76-3 4-Methyl-3-(trifluoromethyl)benzonitrile261952-06-1 2-(Trifluoromethyl)benzeneacetonitrile3038-47-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook