chempirical

1-[(Trans,trans)-4′-propyl[1,1′-bicyclohexyl]-4-yl]-4-(trifluoromethoxy)benzene

C22H31F3OCAS 133937-72-1368.48 g/mol

Open in Covalent MOL file
OFFF
Alkyl halideEther

Properties

Molecular formula
C22H31F3O
Molar mass
368.48 g/mol
Exact mass
368.2327 Da
logP
7.47Crippen estimate
Polar surface area
9.2 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
5
Stereocentres
r, s, r, rin SMILES atom order

Identifiers

CAS number
133937-72-1
SMILES
CCC[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIKey
AJQMFUYBFQQAKA-VVPTUSLJNA-N
InChI
InChI=1/C22H31F3O/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(15-13-20)26-22(23,24)25/h12-19H,2-11H2,1H3/t16-,17-,18-,19-

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Names and synonyms

7 names
  • Benzene, 1-[(trans,trans)-4′-propyl[1,1′-bicyclohexyl]-4-yl]-4-(trifluoromethoxy)-
  • Benzene, 1-(4′-propyl[1,1′-bicyclohexyl]-4-yl)-4-(trifluoromethoxy)-, [trans(trans)]-
  • p-[trans-4-(trans-4-Propylcyclohexyl)cyclohexyl]trifluoromethoxybenzene
  • 4-[trans-4-(trans-4-Propylcyclohexyl)cyclohexyl]-1-trifluoromethoxybenzene
  • CCP 3OCF3
  • 3-HHB-OCF3
  • CCP-3-OT

Work with 1-[(Trans,trans)-4′-propyl[1,1′-bicyclohexyl]-4-yl]-4-(trifluoromethoxy)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-[(Trans,trans)-4′-ethyl[1,1′-bicyclohexyl]-4-yl]-4-(trifluoromethoxy)benzene135734-59-778 % similar 1-Methoxy-4-(trans-4-propylcyclohexyl)benzene81936-32-559 % similar 1-Methyl-4-[(trans,trans)-4′-propyl[1,1′-bicyclohexyl]-4-yl]benzene84656-75-759 % similar 1-Ethoxy-4-(trans-4-propylcyclohexyl)benzene80944-44-157 % similar 4-(trans-4-Propylcyclohexyl)phenol81936-33-650 % similar 1-Bromo-4-(trans-4-propylcyclohexyl)benzene86579-53-550 % similar 4-Fluoro-4′-(trans-4-propylcyclohexyl)-1,1′-biphenyl87260-24-050 % similar trans-4-(3,4,5-Trifluorophenyl)-trans-4′-propylbicyclohexane131819-23-348 % similar

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

Elsewhere

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