2,5-Bis(2,2,2-trifluoroethoxy)benzoic acid

C₁₁H₈F₆O₄CAS 35480-52-5318.17 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid Ether

Properties

Molecular formula: C₁₁H₈F₆O₄
Molar mass: 318.17 g/mol
Exact mass: 318.0327 Da
Melting point: 120–122 °C
logP: 3.27Crippen estimate
Polar surface area: 55.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 5

Identifiers

CAS number

35480-52-5

SMILES

O=C(O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F

InChIKey

YPGYLCZBZKRYQJ-UHFFFAOYSA-N

InChI

InChI=1S/C11H8F6O4/c12-10(13,14)4-20-6-1-2-8(7(3-6)9(18)19)21-5-11(15,16)17/h1-3H,4-5H2,(H,18,19)

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Names and synonyms

1 names

Benzoic acid, 2,5-bis(2,2,2-trifluoroethoxy)-

Work with 2,5-Bis(2,2,2-trifluoroethoxy)benzoic 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

Flecainide54143-55-449 % similar 2,5-Dimethoxybenzoic acid2785-98-049 % similar 1,4-Bis(2,2,2-trifluoroethoxy)benzene66300-61-647 % similar Flecainide acetate54143-56-547 % similar 5-Trifluoromethoxysalicylic acid129644-57-145 % similar 4-[2,5-Bis(2,2,2-trifluoroethoxy)phenyl]-1,2,3-thiadiazole175205-47-743 % similar 4-Methoxyphthalic acid1885-13-841 % similar 4-Methoxy-2-(trifluoromethyl)benzoic acid127817-85-041 % similar

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

Elsewhere

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