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Molecule
4-Pyrimidineethanol, 6-Chloro-Α-(2,4-Difluorophenyl)-5-Fluoro-Β-Methyl-Α-(1H-1,2,4-Triazol-1-Ylmethyl)-, Hydrochloride (1:1)
CAS: 188416-20-8 · C16H14Cl2F3N5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 188416-20-8
- Molecular Formula
- C16H14Cl2F3N5O
- Molecular Mass
- 420.22 g/mol
Identifiers
CAS Registry Number
188416-20-8
SMILES
CC(c1ncnc(Cl)c1F)C(O)(Cn1cncn1)c1ccc(F)cc1F.Cl
InChI Key
ISUMRMYBGZGUMY-UHFFFAOYSA-N
InChI
InChI=1S/C16H13ClF3N5O.ClH/c1-9(14-13(20)15(17)23-7-22-14)16(26,5-25-8-21-6-24-25)11-3-2-10(18)4-12(11)19;/h2-4,6-9,26H,5H2,1H3;1H
Names and Synonyms
- 4-Pyrimidineethanol, 6-Chloro-Α-(2,4-Difluorophenyl)-5-Fluoro-Β-Methyl-Α-(1H-1,2,4-Triazol-1-Ylmethyl)-, Hydrochloride (1:1) Systematic Name
- 4-Pyrimidineethanol, 6-chloro-α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-, hydrochloride (1:1) Synonym
- 4-Pyrimidineethanol, 6-chloro-α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-, monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 420.22 g/mol | CAS Common Chemistry |
| 420.22200000000004 g/mol | RDKit | |
| 420.222 g/mol | RDKit | |
| 421.224 g/mol | chempirical lib | |
| Canonical SMILES | Cl.FC1=CC=C(C(F)=C1)C(O)(CN2N=CN=C2)C(C=3N=CN=C(Cl)C3F)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H13ClF3N5O.ClH/c1-9(14-13(20)15(17)23-7-22-14)16(26,5-25-8-21-6-24-25)11-3-2-10(18)4-12(11)19;/h2-4,6-9,26H,5H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=ISUMRMYBGZGUMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Pyrimidineethanol, 6-chloro-α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 76.72 Ų | RDKit |
| 81.34 Ų | chempirical lib | |
| LogP | 3.2521000000000018 | RDKit |
| 3.2521 | RDKit | |
| 3.41 | chempirical lib | |
| Molar Refractivity | 92.93980000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 419.052750088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 420.22 g/mol. Edit any field — others recompute live.
