Benzyl 3,3-difluorocyclobutane-1-carboxylate

C12H12F2O2CAS 935273-86-2226.22 g/mol

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FFOO
Alkyl halideEster

Properties

Molecular formula
C12H12F2O2
Molar mass
226.22 g/mol
Exact mass
226.0805 Da
logP
2.78Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
935273-86-2
SMILES
C1C(CC1(F)F)C(=O)OCC2=CC=CC=C2
InChIKey
RRSMHVQRSRIXGF-UHFFFAOYSA-N
InChI
InChI=1S/C12H12F2O2/c13-12(14)6-10(7-12)11(15)16-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
Characterization data

Calculated from the structure, in the form journals print them.

[M + H]+
[M + H]+ Calcd for C12H13F2O2 227.0878
[M + Na]+
[M + Na]+ Calcd for C12H12F2NaO2 249.0698
[M − H]−
[M − H]− Calcd for C12H11F2O2 225.0733
Elemental analysis
Anal. Calcd for C12H12F2O2: C, 63.71; H, 5.35.

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Names and synonyms

1 name
  • Benzyl 3,3-difluorocyclobutanecarboxylate

Work with Benzyl 3,3-difluorocyclobutane-1-carboxylate

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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

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