2,2,2-Trifluoro-1-(pyridin-3-yl)ethan-1-one

C₇H₄F₃NOCAS 33284-21-8175.11 g/mol

Open in Covalent MOL file

Alkyl halide Ketone

Properties

Molecular formula: C₇H₄F₃NO
Molar mass: 175.11 g/mol
Exact mass: 175.0245 Da
logP: 1.83Crippen estimate
Polar surface area: 30.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H227 Combustible liquid100% of notifiers
H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P210, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, P501

Identifiers

CAS number

33284-21-8

SMILES

C1=CC(=CN=C1)C(=O)C(F)(F)F

InChIKey

PUFPXTQTBPNXAD-UHFFFAOYSA-N

InChI

InChI=1S/C7H4F3NO/c8-7(9,10)6(12)5-2-1-3-11-4-5/h1-4H

Weigh it out

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

Names and synonyms

1 names

Ethanone, 2,2,2-trifluoro-1-(3-pyridinyl)- (9ci)

Work with 2,2,2-Trifluoro-1-(pyridin-3-yl)ethan-1-one

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

2,2,2-Trifluoro-1-phenylethanone434-45-760 % similar Metyrapone54-36-457 % similar 2,2,2,3′-Tetrafluoroacetophenone708-64-551 % similar Nicotinic anhydride16837-38-050 % similar 3-Acetylpyridine350-03-850 % similar Phenyl-3-pyridinylmethanone5424-19-150 % similar Niacin59-67-650 % similar 3'-Bromo-2,2,2-trifluoroacetophenone655-26-550 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(Trifluoromethyl)pyridine-2-carboxaldehyde131747-62-1 2,3,4-Trifluorobenzamide207919-09-3 2,3,6-Trifluorobenzamide207986-22-9 5-(Trifluoromethyl)pyridine-2-carbaldehyde31224-82-5 6-(Trifluoromethyl)pyridine-3-carboxaldehyde386704-12-7 3,4,5-Trifluorobenzamide78324-75-1 2,4,6-Trifluorobenzamide82019-50-9 2,4,5-Trifluorobenzamide98349-23-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook