chempirical

5-[(Trans,trans)-4′-ethyl[1,1′-bicyclohexyl]-4-yl]-1,2,3-trifluorobenzene

C20H27F3CAS 139215-80-8324.43 g/mol

Open in Covalent MOL file
FFF
Aryl halide

Properties

Molecular formula
C20H27F3
Molar mass
324.43 g/mol
Exact mass
324.2065 Da
logP
6.59Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
3
Stereocentres
r, r, r, rin SMILES atom order

Identifiers

CAS number
139215-80-8
SMILES
CC[C@H]1CC[C@H]([C@H]2CC[C@H](c3cc(F)c(F)c(F)c3)CC2)CC1
InChIKey
DXFHMMVZUZLQFU-BIAGXBKMNA-N
InChI
InChI=1/C20H27F3/c1-2-13-3-5-14(6-4-13)15-7-9-16(10-8-15)17-11-18(21)20(23)19(22)12-17/h11-16H,2-10H2,1H3/t13-,14-,15-,16-

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Names and synonyms

5 names
  • Benzene, 5-[(trans,trans)-4′-ethyl[1,1′-bicyclohexyl]-4-yl]-1,2,3-trifluoro-
  • Benzene, 5-(4′-ethyl[1,1′-bicyclohexyl]-4-yl)-1,2,3-trifluoro-, [trans(trans)]-
  • CCP 2FFF
  • 2-HHB(F,F)-F
  • CCU-2-F

Work with 5-[(Trans,trans)-4′-ethyl[1,1′-bicyclohexyl]-4-yl]-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′-propylbicyclohexane131819-23-375 % similar Trans,trans-4-(3,4-difluorophenyl)-4''-ethyl-bicyclohexyl118164-50-470 % similar 1,2,3-Trifluoro-5-[(trans,trans)-4′-pentyl[1,1′-bicyclohexyl]-4-yl]benzene137644-54-369 % similar 1,2,3-Trifluoro-5-[trans-4-[2-(trans-4-propylcyclohexyl)ethyl]cyclohexyl]benzene131819-24-467 % similar 3,4,5-Trifluoro-4′-(trans-4-propylcyclohexyl)-1,1′-biphenyl132123-39-850 % similar 2,3′,4′,5′-Tetrafluoro-4-(trans-4-propylcyclohexyl)-1,1′-biphenyl173837-35-950 % similar 1,2-Difluoro-4-[(trans,trans)-4′-pentyl[1,1′-bicyclohexyl]-4-yl]benzene118164-51-549 % similar 3,4,5-Trifluoro-4′-(trans-4-pentylcyclohexyl)-1,1′-biphenyl137019-95-547 % similar

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

Elsewhere

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