chempirical

1,2,3-Trifluoro-5-[(trans,trans)-4′-pentyl[1,1′-bicyclohexyl]-4-yl]benzene

C23H33F3CAS 137644-54-3366.51 g/mol

Open in Covalent MOL file
FFF
Aryl halide

Properties

Molecular formula
C23H33F3
Molar mass
366.51 g/mol
Exact mass
366.2534 Da
Density
0.99 g/mL (at 80 °C)
logP
7.76Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
6
Stereocentres
r, s, r, rin SMILES atom order

Identifiers

CAS number
137644-54-3
SMILES
CCCCC[C@H]1CC[C@H]([C@H]2CC[C@H](c3cc(F)c(F)c(F)c3)CC2)CC1
InChIKey
TXHFUCYJBLLNIG-VVPTUSLJNA-N
InChI
InChI=1/C23H33F3/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-21(24)23(26)22(25)15-20/h14-19H,2-13H2,1H3/t16-,17-,18-,19-

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Names and synonyms

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

Work with 1,2,3-Trifluoro-5-[(trans,trans)-4′-pentyl[1,1′-bicyclohexyl]-4-yl]benzene

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′-propylbicyclohexane131819-23-381 % similar 1,2-Difluoro-4-[(trans,trans)-4′-pentyl[1,1′-bicyclohexyl]-4-yl]benzene118164-51-573 % similar 3,4,5-Trifluoro-4′-(trans-4-pentylcyclohexyl)-1,1′-biphenyl137019-95-570 % similar 5-[(Trans,trans)-4′-ethyl[1,1′-bicyclohexyl]-4-yl]-1,2,3-trifluorobenzene139215-80-869 % similar 3,4,5-Trifluoro-4′-(trans-4-propylcyclohexyl)-1,1′-biphenyl132123-39-856 % similar 2,3′,4′,5′-Tetrafluoro-4-(trans-4-propylcyclohexyl)-1,1′-biphenyl173837-35-955 % similar 4-(trans-4-Pentylcyclohexyl)-1-fluorobenzene76802-61-455 % similar 1,2-Difluoro-4-[trans-4-[2-(trans-4-propylcyclohexyl)ethyl]cyclohexyl]benzene117943-37-051 % similar

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

Same formula

1,2,3-Trifluoro-5-[trans-4-[2-(trans-4-propylcyclohexyl)ethyl]cyclohexyl]benzene131819-24-4

Elsewhere

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