chempirical

1,2-Difluoro-4-[(trans,trans)-4′-pentyl[1,1′-bicyclohexyl]-4-yl]benzene

C23H34F2CAS 118164-51-5348.52 g/mol

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Aryl halide

Properties

Molecular formula
C23H34F2
Molar mass
348.52 g/mol
Exact mass
348.2629 Da
Density
0.98 g/mL (at 80 °C)
logP
7.63Crippen 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
118164-51-5
SMILES
CCCCC[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(F)c(F)c3)CC2)CC1
InChIKey
YDVUSMRUBCJGAV-UBBSCCEANA-N
InChI
InChI=1/C23H34F2/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21-14-15-22(24)23(25)16-21/h14-20H,2-13H2,1H3/t17-,18-,19-,20-

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Names and synonyms

4 names
  • Benzene, 1,2-difluoro-4-[(trans,trans)-4′-pentyl[1,1′-bicyclohexyl]-4-yl]-
  • Benzene, 1,2-difluoro-4-(4′-pentyl[1,1′-bicyclohexyl]-4-yl)-, [trans(trans)]-
  • 4-[trans-4-(trans-4-Pentylcyclohexyl)cyclohexyl]-1,2-difluorobenzene
  • 5-HHB(F)-F

Work with 1,2-Difluoro-4-[(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

1,2,3-Trifluoro-5-[(trans,trans)-4′-pentyl[1,1′-bicyclohexyl]-4-yl]benzene137644-54-373 % similar Trans,trans-4-(3,4-difluorophenyl)-4''-ethyl-bicyclohexyl118164-50-470 % similar 4-(trans-4-Pentylcyclohexyl)-1-fluorobenzene76802-61-461 % similar 3,4,5-Trifluoro-4′-(trans-4-pentylcyclohexyl)-1,1′-biphenyl137019-95-561 % similar 3,4-Difluoro-4′-(trans-4-propylcyclohexyl)-1,1′-biphenyl85312-59-059 % similar trans-4-(3,4,5-Trifluorophenyl)-trans-4′-propylbicyclohexane131819-23-358 % similar 1-Bromo-4-(trans-4-pentylcyclohexyl)benzene79832-89-653 % similar 4-(trans-4-Pentylcyclohexyl)phenol82575-69-753 % similar

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

Same formula

1,2-Difluoro-4-[trans-4-[2-(trans-4-propylcyclohexyl)ethyl]cyclohexyl]benzene117943-37-0

Elsewhere

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