2-Oxo-1-[4-(trifluoromethyl)benzyl]-1,2-dihydro-3-pyridinecarboxylic acid

C₁₄H₁₀F₃NO₃CAS 66158-46-1297.23 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₁₄H₁₀F₃NO₃
Molar mass: 297.23 g/mol
Exact mass: 297.0613 Da
logP: 2.61Crippen estimate
Polar surface area: 59.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% 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

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

Identifiers

CAS number

66158-46-1

SMILES

C1=CN(C(=O)C(=C1)C(=O)O)CC2=CC=C(C=C2)C(F)(F)F

InChIKey

QEVYEOVHIKEWCV-UHFFFAOYSA-N

InChI

InChI=1S/C14H10F3NO3/c15-14(16,17)10-5-3-9(4-6-10)8-18-7-1-2-11(12(18)19)13(20)21/h1-7H,8H2,(H,20,21)

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Work with 2-Oxo-1-[4-(trifluoromethyl)benzyl]-1,2-dihydro-3-pyridinecarboxylic 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

4′-(Trifluoromethyl)[1,1′-biphenyl]-2-carboxylic acid84392-17-649 % similar 4-(Trifluoromethyl)phthalic acid835-58-545 % similar 4-(Trifluoromethyl)benzoic acid455-24-344 % similar 2,4-Bis(trifluoromethyl)benzoic acid32890-87-243 % similar 2,5-Bis(trifluoromethyl)benzoic acid42580-42-743 % similar 2-(Trifluoromethyl)benzoic acid433-97-643 % similar 2-Fluoro-5-(trifluoromethyl)benzoic acid115029-23-742 % similar 2-Fluoro-4-(trifluoromethyl)benzoic acid115029-24-842 % similar

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

Elsewhere

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