5-Trifluoromethyl-1H-indole-2-carboxylic acid

C₁₀H₆F₃NO₂CAS 496946-78-2229.16 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₁₀H₆F₃NO₂
Molar mass: 229.16 g/mol
Exact mass: 229.0351 Da
logP: 2.88Crippen estimate
Polar surface area: 53.1 Å²
H-bond donors / acceptors: 2 / 1
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage33.3% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

496946-78-2

SMILES

C1=CC2=C(C=C1C(F)(F)F)C=C(N2)C(=O)O

InChIKey

FYRRCNKOGMDNSI-UHFFFAOYSA-N

InChI

InChI=1S/C10H6F3NO2/c11-10(12,13)6-1-2-7-5(3-6)4-8(14-7)9(15)16/h1-4,14H,(H,15,16)

Weigh it out

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

Names and synonyms

1 names

5-(Trifluoromethyl)-1H-indole-2-carboxylic acid

Work with 5-Trifluoromethyl-1H-indole-2-carboxylic acid

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

5-Fluoroindole-2-carboxylic acid399-76-863 % similar Indole-2,5-dicarboxylic acid117140-77-962 % similar 5-(Trifluoromethoxy)indole-2-carboxylic acid175203-84-661 % similar 5-Hydroxyindole-2-carboxylic acid21598-06-160 % similar 5-Methylindole-2-carboxylic acid10241-97-159 % similar 5-Chloro-1H-indole-2-carboxylic acid10517-21-259 % similar 5-Amino-1H-indole-2-carboxylic acid152213-40-659 % similar 5-Bromo-1H-indole-2-carboxylic acid7254-19-559 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile122454-46-0 6-(Trifluoromethoxy)-4-quinolinol175203-87-9 6-(Trifluoromethyl)-1H-indole-2-carboxylic acid327-20-8 7-Amino-4-(trifluoromethyl)coumarin53518-15-3

Elsewhere

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