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Molecule
4-[4-Chloro-3-(Trifluoromethyl)Phenyl]-4-Piperidinol
CAS: 21928-50-7 · C12H13ClF3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 21928-50-7
- Molecular Formula
- C12H13ClF3NO
- Molecular Mass
- 279.69 g/mol
Identifiers
CAS Registry Number
21928-50-7
SMILES
OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCNCC1
InChI Key
RALRVIPTUXSBPO-UHFFFAOYSA-N
InChI
InChI=1S/C12H13ClF3NO/c13-10-2-1-8(7-9(10)12(14,15)16)11(18)3-5-17-6-4-11/h1-2,7,17-18H,3-6H2
Names and Synonyms
- 4-[4-Chloro-3-(Trifluoromethyl)Phenyl]-4-Piperidinol Systematic Name
- 4-Piperidinol, 4-[4-chloro-3-(trifluoromethyl)phenyl]- Synonym
- 4-Piperidinol, 4-(4-chloro-α,α,α-trifluoro-m-tolyl)- Synonym
- 4-[4-Chloro-3-(trifluoromethyl)phenyl]-4-piperidinol Synonym
- 4-(3-Trifluoromethyl-4-chlorophenyl)-4-piperidinol Synonym
- 4-Hydroxy-4-(3-trifluoromethyl-4-chlorophenyl)piperidine Synonym
- 4-(4-Chloro-3-trifluoromethylphenyl)-4-hydroxypiperidine Synonym
- 4-Hydroxy-4-(4-chloro-3-trifluoromethylphenyl)piperidine Synonym
- 4′-(4-Chloro-3-trifluoromethylphenyl)-4′-hydroxypiperidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 279.69 g/mol | CAS Common Chemistry |
| 279.689 g/mol | RDKit | |
| 279.686 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C1=CC(=CC=C1Cl)C2(O)CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H13ClF3NO/c13-10-2-1-8(7-9(10)12(14,15)16)11(18)3-5-17-6-4-11/h1-2,7,17-18H,3-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RALRVIPTUXSBPO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[4-Chloro-3-(trifluoromethyl)phenyl]-4-piperidinol | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.26 Ų | RDKit |
| LogP | 2.9298 | RDKit |
| Molar Refractivity | 62.454500000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 279.063776376 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 279.69 g/mol. Edit any field — others recompute live.
