chempirical

Penfluridol

C28H27ClF5NOCAS 26864-56-2523.97 g/mol

Open in Covalent MOL file
HOClFFFNFF
AlcoholAlkyl halideAryl halideTertiary amine

Properties

Molecular formula
C28H27ClF5NO
Molar mass
523.97 g/mol
Exact mass
523.1701 Da
Melting point
106 °C
logP
7.53Crippen estimate
Polar surface area
23.5 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
7

Identifiers

CAS number
26864-56-2
SMILES
OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey
MDLAAYDRRZXJIF-UHFFFAOYSA-N
InChI
InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2

Weigh it out

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

Names and synonyms

7 names
  • 4-Piperidinol, 1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-
  • 4-Piperidinol, 1-[4,4-bis(p-fluorophenyl)butyl]-4-(4-chloro-α,α,α-trifluoro-m-tolyl)-
  • 1-[4,4-Bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-piperidinol
  • 1-[4,4-Bis(p-fluorophenyl)butyl]-4-(4-chloro-α,α,α-trifluoro-m-tolyl)-4-piperidinol
  • R 16341
  • McN-JR 16341
  • Semap

Work with Penfluridol

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-[4-Chloro-3-(trifluoromethyl)phenyl]-4-piperidinol21928-50-753 % similar Haloperidol52-86-844 % similar 1-Chloro-4-fluoro-2-(trifluoromethyl)benzene89634-75-343 % similar Bromperidol10457-90-640 % similar Pimozide2062-78-437 % similar 1-[4-Chloro-3-(trifluoromethyl)phenyl]piperazine41213-04-135 % similar 4-Chloro-3-(trifluoromethyl)phenol6294-93-535 % similar 4-(4-Fluorophenyl)-4-hydroxypiperidine3888-65-134 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook