(E)-3-[6-(trifluoromethyl)pyridin-3-yl]prop-2-enoic Acid

HCID 2783389

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)C=Cc1ccc(C(F)(F)F)nc1
InChIKey: ATQAZNAOJJOPTL-UHFFFAOYSA-N
Molecular formula: C9H6F3NO2
Average molar mass: 217.14 g/mol
Monoisotopic mass: 217.03506292

Names & identifiers

Preferred name: (E)-3-[6-(trifluoromethyl)pyridin-3-yl]prop-2-enoic Acid
IUPAC: 3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid

Names & synonyms

3-(6-Trifluoromethyl-3-pyridinyl)-2-propenoic acid(E)-3-[6-(trifluoromethyl)pyridin-3-yl]prop-2-enoic AcidSCHEMBL454425ATQAZNAOJJOPTL-UHFFFAOYSA-NSB553423-[6-(trifluoromethyl)-3-pyridyl]prop-2-enoic acid(2E)-3-[6-(Trifluoromethyl)pyridin-3-yl]prop-2-enoic acid, trans-3-[6-(Trifluoromethyl)pyridin-3-yl]acrylic acid

Database identifiers

PubChem CID: 2783389

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 50.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 263

Related reactions

3 records

New reaction record

HRID 167355As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 1237841As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1567771As productTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

Compound notes

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