chempirical

4-(trans-4-Propylcyclohexyl)benzonitrile

C16H21NCAS 61203-99-4227.35 g/mol

Open in Covalent MOL file
N
Nitrile

Properties

Molecular formula
C16H21N
Molar mass
227.35 g/mol
Exact mass
227.1674 Da
logP
4.63Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
3
Stereocentres
r, sin SMILES atom order

Identifiers

CAS number
61203-99-4
SMILES
CCC[C@H]1CC[C@H](c2ccc(C#N)cc2)CC1
InChIKey
XXUSEPRYHRDKFV-CTYIDZIINA-N
InChI
InChI=1/C16H21N/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h6-7,10-11,13,15H,2-5,8-9H2,1H3/t13-,15-

Weigh it out

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

Names and synonyms

16 names · show all
  • Benzonitrile, 4-(trans-4-propylcyclohexyl)-
  • Benzonitrile, 4-(4-propylcyclohexyl)-, trans-
  • trans-4-(4-Propylcyclohexyl)benzonitrile
  • Licristal S 1103
  • trans-4-Propyl(4-cyanophenyl)cyclohexane
  • trans-4-Propyl-1-(4-cyanophenyl)cyclohexane
  • S 1103
  • PCH 3
  • 4-(trans-4-n-Propylcyclohexyl)-1-cyanobenzene
  • p-trans-4-Propylcyclohexylbenzonitrile
  • 4-(4-trans-Propylcyclohexyl)benzonitrile
  • ZhKM 1097
  • 1-(p-Cyanophenyl)-4-propylcyclohexane
  • 4-(trans-4-Propylcyclohexyl)-1-cyanobenzene
  • 3-HB-C
  • CP-3-N

Work with 4-(trans-4-Propylcyclohexyl)benzonitrile

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

4-(trans-4-Butylcyclohexyl)benzonitrile61204-00-082 % similar 4-(trans-4-Pentylcyclohexyl)benzonitrile61204-01-180 % similar 4′-(trans-4-Pentylcyclohexyl)[1,1′-biphenyl]-4-carbonitrile68065-81-674 % similar 4-(trans-4-Ethylcyclohexyl)benzonitrile72928-54-274 % similar 4-(trans-4-Propylcyclohexyl)phenol81936-33-658 % similar 1-Bromo-4-(trans-4-propylcyclohexyl)benzene86579-53-558 % similar 4-[trans-4-(1E)-1-Propen-1-ylcyclohexyl]benzonitrile96184-40-656 % similar 1-Methoxy-4-(trans-4-propylcyclohexyl)benzene81936-32-555 % similar

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

Elsewhere

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