chempirical

trans-4′-(3,4-Difluorophenyl)[1,1′-bicyclohexyl]-4-one

C18H22F2OCAS 147622-85-3292.37 g/mol

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Aryl halideKetone

Properties

Molecular formula
C18H22F2O
Molar mass
292.37 g/mol
Exact mass
292.1639 Da
logP
5.00Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2
Stereocentres
r, rin SMILES atom order

Identifiers

CAS number
147622-85-3
SMILES
O=C1CCC([C@H]2CC[C@H](c3ccc(F)c(F)c3)CC2)CC1
InChIKey
IUJMYVYPSSBPCX-MQMHXKEQNA-N
InChI
InChI=1/C18H22F2O/c19-17-10-7-15(11-18(17)20)14-3-1-12(2-4-14)13-5-8-16(21)9-6-13/h7,10-14H,1-6,8-9H2/t12-,14-

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Names and synonyms

1 names
  • [1,1′-Bicyclohexyl]-4-one, 4′-(3,4-difluorophenyl)-, trans-

Work with trans-4′-(3,4-Difluorophenyl)[1,1′-bicyclohexyl]-4-one

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,trans-4-(3,4-difluorophenyl)-4''-ethyl-bicyclohexyl118164-50-459 % similar 1,2-Difluoro-4-[(trans,trans)-4′-pentyl[1,1′-bicyclohexyl]-4-yl]benzene118164-51-553 % similar 1,2-Difluoro-4-[trans-4-[2-(trans-4-propylcyclohexyl)ethyl]cyclohexyl]benzene117943-37-050 % similar 4-(4′-Hydroxyphenyl)cyclohexanone105640-07-144 % similar 4-(4-Methylphenyl)cyclohexanone40503-90-044 % similar 4-Phenylcyclohexanone4894-75-144 % similar 4-(4-Oxocyclohexyl)benzamide73204-06-542 % similar 2-(3,4-Difluorophenyl)-2-hydroxyacetic acid132741-29-841 % similar

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

Elsewhere

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