chempirical

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

C22H15F7OCAS 303186-20-1428.35 g/mol

Open in Covalent MOL file
FFFOFFFF
Alkyl halideAryl halideEther

Properties

Molecular formula
C22H15F7O
Molar mass
428.35 g/mol
Exact mass
428.1011 Da
Melting point
42.511 °C
logP
7.13Crippen estimate
Polar surface area
9.2 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
6

Identifiers

CAS number
303186-20-1
SMILES
CCCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)cc1
InChIKey
YJUHXJQZJUQYJJ-UHFFFAOYSA-N
InChI
InChI=1S/C22H15F7O/c1-2-3-12-4-6-13(7-5-12)14-8-16(23)20(17(24)9-14)22(28,29)30-15-10-18(25)21(27)19(26)11-15/h4-11H,2-3H2,1H3

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Names and synonyms

6 names
  • 1,1′-Biphenyl, 4-[difluoro(3,4,5-trifluorophenoxy)methyl]-3,5-difluoro-4′-propyl-
  • PUQU 3F
  • PGQU 3F
  • 3,5-Difluoro-4′-propyl-4-((3,4,5-trifluorophenoxy)difluoromethyl)biphenyl
  • 3-BB(F,F)XB(F,F)-F
  • 2-[Difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene

Work with 4-[Difluoro(3,4,5-trifluorophenoxy)methyl]-3,5-difluoro-4′-propyl-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]-4′-ethyl-3,5-difluoro-1,1′-biphenyl303186-19-880 % similar 3-Bb(F)B(F,F)-F205806-87-755 % similar 2-Bb(F)B-395759-44-743 % similar B-(3-Fluoro-4′-propyl[1,1′-biphenyl]-4-yl)boronic acid909709-42-842 % similar 3,4,5-Trifluoro-4′-(trans-4-propylcyclohexyl)-1,1′-biphenyl132123-39-841 % similar 5-[Difluoro[(trans,trans)-4′-propyl[1,1′-bicyclohexyl]-4-yl]methoxy]-1,2,3-trifluorobenzene208338-50-540 % similar 3,4,5-Trifluoro-4′-(trans-4-pentylcyclohexyl)-1,1′-biphenyl137019-95-539 % similar 4-Propylbiphenyl10289-45-936 % similar

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

Elsewhere

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