- 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
- InChI Key
- MDLAAYDRRZXJIF-UHFFFAOYSA-N
- Formula
- C28H27ClF5NO
- SMILES
-
OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN
(CCCC(c2ccc(F)cc2)c2ccc(F)cc2) CC1 - Molecular Weight1
- 523.97
- CAS
- 26864-56-2
- Other Names
-
- 4-Piperidinol, 1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-
- 4-Piperidinol, 4-(4-chloro-«alpha»,«alpha»,«alpha»-trifluoro-m-tolyl)-1-(4,4-bis(p-fluorophenyl)butyl)-
- McN-JR-16,341
- R 16341
- Semap
- TLP-607
- 1-[4,4-Bis(p-fluorophenyl)butyl]-4-(4-chloro-«alpha»,«alpha»,«alpha»-trifluoro-m-tolyl)-4-piperidinol
- 1-[4,4-Bis(p-flurophenyl)butyl]-4-(4-chloro-«alpha»,«alpha»,«alpha»-trifluoro-m-tolyl)-4-piperidinol
- 1-[4,4-Bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-piperidinol
- Penfuridol
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.9841 | Relay (1.0) Calculated Property | |
| ΔfG° | -505.23 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -993.51 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 158.49 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.07 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.75 | Relay (1.0) Calculated Property | |
| logPoct/wat | 7.533 | Crippen Calculated Property | |
| McVol | 360.180 | ml/mol | McGowan Calculated Property |
| Pc | 689.89 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [3311.00; 3311.00] |
|
|
| Inp | 3311.00 | NIST | |
| Inp | 3311.00 | NIST | |
| Tboil | 761.68 | K | Relay (1.0) Calculated Property |
| Tc | 1044.73 | K | Relay (1.0) Calculated Property |
| Tfus | 417.67 | K | Relay (1.0) Calculated Property |
| Vc | 1.301 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Penfluridol.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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