6-(Trifluoromethyl)indole

C9H6F3NCAS 13544-43-9185.15 g/mol

Open in Covalent MOL file
HNFFF
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 6 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
13544-43-9
SMILES
C1=CC(=CC2=C1C=CN2)C(F)(F)F
InChIKey
BPYBYPREOVLFED-UHFFFAOYSA-N
InChI
InChI=1S/C9H6F3N/c10-9(11,12)7-2-1-6-3-4-13-8(6)5-7/h1-5,13H

Weigh it out

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

Work with 6-(Trifluoromethyl)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

4-Hydroxy-7-(trifluoromethyl)quinoline322-97-457 % similar 7-(Trifluoromethyl)quinoline-4-thiol64415-07-257 % similar 6-(Trifluoromethyl)-4-quinolinol49713-51-153 % similar 6-Fluoroindole399-51-952 % similar 4-Bromo-6-(trifluoromethyl)-1H-indole1000342-93-750 % similar 6-Methylindole3420-02-848 % similar 6-Iodo-1H-indole115666-47-247 % similar 6-Chloroindole17422-33-247 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-(Trifluoromethyl)-1H-indole100846-24-0 4-(Trifluoromethyl)-1H-indole128562-95-8 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