chempirical

5-[Difluoro[(trans,trans)-4′-propyl[1,1′-bicyclohexyl]-4-yl]methoxy]-1,2,3-trifluorobenzene

C22H29F5OCAS 208338-50-5404.47 g/mol

Open in Covalent MOL file
FFOFFF
Alkyl halideAryl halideEther

Properties

Molecular formula
C22H29F5O
Molar mass
404.47 g/mol
Exact mass
404.2139 Da
logP
7.49Crippen estimate
Polar surface area
9.2 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
6
Stereocentres
r, s, r, rin SMILES atom order

Identifiers

CAS number
208338-50-5
SMILES
CCC[C@H]1CC[C@H]([C@H]2CC[C@H](C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)CC1
InChIKey
QCRXXWNFJYKLHB-GARHLSDINA-N
InChI
InChI=1/C22H29F5O/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)22(26,27)28-18-12-19(23)21(25)20(24)13-18/h12-17H,2-11H2,1H3/t14-,15-,16-,17-

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Names and synonyms

4 names
  • Benzene, 5-[difluoro[(trans,trans)-4′-propyl[1,1′-bicyclohexyl]-4-yl]methoxy]-1,2,3-trifluoro-
  • 3-HHXB(F,F)-F
  • CCQU 3F
  • 3-Cy-cy-CFFO-ph3-F

Work with 5-[Difluoro[(trans,trans)-4′-propyl[1,1′-bicyclohexyl]-4-yl]methoxy]-1,2,3-trifluorobenzene

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

trans-4-(3,4,5-Trifluorophenyl)-trans-4′-propylbicyclohexane131819-23-357 % similar 1,2,3-Trifluoro-5-[trans-4-[2-(trans-4-propylcyclohexyl)ethyl]cyclohexyl]benzene131819-24-450 % similar 1,2,3-Trifluoro-5-[(trans,trans)-4′-pentyl[1,1′-bicyclohexyl]-4-yl]benzene137644-54-347 % similar 3,4,5-Trifluoro-4′-(trans-4-propylcyclohexyl)-1,1′-biphenyl132123-39-844 % similar 1-[(Trans,trans)-4′-propyl[1,1′-bicyclohexyl]-4-yl]-4-(trifluoromethoxy)benzene133937-72-143 % similar 5-[(Trans,trans)-4′-ethyl[1,1′-bicyclohexyl]-4-yl]-1,2,3-trifluorobenzene139215-80-842 % similar 2,3′,4′,5′-Tetrafluoro-4-(trans-4-propylcyclohexyl)-1,1′-biphenyl173837-35-942 % similar 1-Ethoxy-2,3-difluoro-4-[(trans,trans)-4′-propyl[1,1′-bicyclohexyl]-4-yl]benzene123560-48-541 % similar

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

Elsewhere

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