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Molecule
Penfluridol
CAS: 26864-56-2 · C28H27ClF5NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26864-56-2
- Molecular Formula
- C28H27ClF5NO
- Molecular Mass
- 523.97 g/mol
Identifiers
CAS Registry Number
26864-56-2
SMILES
OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChI Key
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
Names and Synonyms
- Penfluridol Common Name
- 4-Piperidinol, 1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]- Synonym
- 4-Piperidinol, 1-[4,4-bis(p-fluorophenyl)butyl]-4-(4-chloro-α,α,α-trifluoro-m-tolyl)- Synonym
- 1-[4,4-Bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-piperidinol Synonym
- Penfluridol Synonym
- 1-[4,4-Bis(p-fluorophenyl)butyl]-4-(4-chloro-α,α,α-trifluoro-m-tolyl)-4-piperidinol Synonym
- R 16341 Synonym
- McN-JR 16341 Synonym
- Semap Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 523.97 g/mol | CAS Common Chemistry |
| 523.9730000000002 g/mol | RDKit | |
| 523.973 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C=C1)C(C2=CC=C(F)C=C2)CCCN3CCC(O)(C4=CC=C(Cl)C(=C4)C(F)(F)F)CC3 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=MDLAAYDRRZXJIF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106 °C | CAS Common Chemistry |
| Name | Penfluridol | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| 23.24 Ų | chempirical lib | |
| LogP | 7.532700000000006 | RDKit |
| 7.5327 | RDKit | |
| Molar Refractivity | 129.9018 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 523.170133264 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 523.97 g/mol. Edit any field — others recompute live.
