3-Cyclopropylmethoxy-4-difluoromethoxybenzoic acid

C₁₂H₁₂F₂O₄CAS 162401-62-9258.22 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid Ether

Properties

Molecular formula: C₁₂H₁₂F₂O₄
Molar mass: 258.22 g/mol
Exact mass: 258.0704 Da
Melting point: 119–119.5 °C
logP: 2.77Crippen estimate
Polar surface area: 55.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 6

Identifiers

CAS number

162401-62-9

SMILES

O=C(O)c1ccc(OC(F)F)c(OCC2CC2)c1

InChIKey

IGFDIFLMMLWKKY-UHFFFAOYSA-N

InChI

InChI=1S/C12H12F2O4/c13-12(14)18-9-4-3-8(11(15)16)5-10(9)17-6-7-1-2-7/h3-5,7,12H,1-2,6H2,(H,15,16)

Weigh it out

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

Names and synonyms

2 names

Benzoic acid, 3-(cyclopropylmethoxy)-4-(difluoromethoxy)-
3-(Cyclopropylmethoxy)-4-(difluoromethoxy)benzoic acid

Work with 3-Cyclopropylmethoxy-4-difluoromethoxybenzoic 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

Roflumilast162401-32-357 % similar 2,3-Dihydro-1,4-benzodioxin-6-carboxylic acid4442-54-053 % similar 4-(Difluoromethoxy)benzoic acid4837-20-150 % similar 3,4-Diethoxybenzoic acid5409-31-450 % similar 2,2-Difluoro-1,3-benzodioxole-5-carboxylic acid656-46-245 % similar Veratric acid93-07-243 % similar 3-Fluoro-4-methoxybenzoic acid403-20-343 % similar 4-Fluoro-3-methoxybenzoic acid82846-18-243 % similar

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

Elsewhere

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