chempirical

4-[Difluoro(3,4,5-trifluorophenoxy)methyl]-4′-ethyl-3,5-difluoro-1,1′-biphenyl

C21H13F7OCAS 303186-19-8414.32 g/mol

Open in Covalent MOL file
FFFOFFFF
Alkyl halideAryl halideEther

Properties

Molecular formula
C21H13F7O
Molar mass
414.32 g/mol
Exact mass
414.0855 Da
logP
6.74Crippen estimate
Polar surface area
9.2 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
5

Identifiers

CAS number
303186-19-8
SMILES
CCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)cc1
InChIKey
ZTUBOAYBUBUTPH-UHFFFAOYSA-N
InChI
InChI=1S/C21H13F7O/c1-2-11-3-5-12(6-4-11)13-7-15(22)19(16(23)8-13)21(27,28)29-14-9-17(24)20(26)18(25)10-14/h3-10H,2H2,1H3

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Names and synonyms

3 names
  • 1,1′-Biphenyl, 4-[difluoro(3,4,5-trifluorophenoxy)methyl]-4′-ethyl-3,5-difluoro-
  • PUQU 2F
  • 2-[Difluoro-(3,4,5-trifluorophenoxy)Methyl]-5-(4-ethylphenyl)-1,3-difluoro-benzene

Work with 4-[Difluoro(3,4,5-trifluorophenoxy)methyl]-4′-ethyl-3,5-difluoro-1,1′-biphenyl

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-[Difluoro(3,4,5-trifluorophenoxy)methyl]-3,5-difluoro-4′-propyl-1,1′-biphenyl303186-20-180 % similar 3-Bb(F)B(F,F)-F205806-87-741 % similar 2-Bb(F)B-395759-44-741 % similar 3,4,5-Trifluoro-4′-(trans-4-propylcyclohexyl)-1,1′-biphenyl132123-39-836 % similar 5-[Difluoro[(trans,trans)-4′-propyl[1,1′-bicyclohexyl]-4-yl]methoxy]-1,2,3-trifluorobenzene208338-50-536 % similar 3,4,5-Trifluoro-4′-(trans-4-pentylcyclohexyl)-1,1′-biphenyl137019-95-534 % similar 1-Ethyl-4-fluorobenzene459-47-232 % similar Robenacoxib220991-32-232 % similar

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

Elsewhere

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