chempirical

trans-4-(3,4,5-Trifluorophenyl)-trans-4′-propylbicyclohexane

C21H29F3CAS 131819-23-3338.46 g/mol

Open in Covalent MOL file
FFF
Aryl halide

Properties

Molecular formula
C21H29F3
Molar mass
338.46 g/mol
Exact mass
338.2221 Da
Density
1.08 g/mL
logP
6.98Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
4
Stereocentres
r, s, r, rin SMILES atom order

Identifiers

CAS number
131819-23-3
SMILES
CCC[C@H]1CC[C@H]([C@H]2CC[C@H](c3cc(F)c(F)c(F)c3)CC2)CC1
InChIKey
FEWMLRARKGRCCE-GARHLSDINA-N
InChI
InChI=1/C21H29F3/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-12-19(22)21(24)20(23)13-18/h12-17H,2-11H2,1H3/t14-,15-,16-,17-

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Type any one amount. The others follow from the molar mass and density.

Names and synonyms

7 names
  • Benzene, 1,2,3-trifluoro-5-[(trans,trans)-4′-propyl[1,1′-bicyclohexyl]-4-yl]-
  • Benzene, 1,2,3-trifluoro-5-(4′-propyl[1,1′-bicyclohexyl]-4-yl)-, [trans(trans)]-
  • 1,2,3-Trifluoro-5-[(trans,trans)-4′-propyl[1,1′-bicyclohexyl]-4-yl]benzene
  • CCP 3FFF
  • 3-HHB(F,F)-F
  • CCU-3-F
  • Trans,trans-4-(3,4,5-Trifluorophenyl)-4′-propyl-1,1′-bicyclohexane

Work with trans-4-(3,4,5-Trifluorophenyl)-trans-4′-propylbicyclohexane

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-4-[2-(trans-4-propylcyclohexyl)ethyl]cyclohexyl]benzene131819-24-491 % similar 1,2,3-Trifluoro-5-[(trans,trans)-4′-pentyl[1,1′-bicyclohexyl]-4-yl]benzene137644-54-381 % similar 5-[(Trans,trans)-4′-ethyl[1,1′-bicyclohexyl]-4-yl]-1,2,3-trifluorobenzene139215-80-875 % similar 3,4,5-Trifluoro-4′-(trans-4-propylcyclohexyl)-1,1′-biphenyl132123-39-868 % similar 2,3′,4′,5′-Tetrafluoro-4-(trans-4-propylcyclohexyl)-1,1′-biphenyl173837-35-967 % similar 1,2-Difluoro-4-[trans-4-[2-(trans-4-propylcyclohexyl)ethyl]cyclohexyl]benzene117943-37-063 % similar 1,2-Difluoro-4-[(trans,trans)-4′-pentyl[1,1′-bicyclohexyl]-4-yl]benzene118164-51-558 % similar 5-[Difluoro[(trans,trans)-4′-propyl[1,1′-bicyclohexyl]-4-yl]methoxy]-1,2,3-trifluorobenzene208338-50-557 % similar

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

Elsewhere

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