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Molecule
4-[Difluoro(3,4,5-Trifluorophenoxy)Methyl]-4′-Ethyl-3,5-Difluoro-1,1′-Biphenyl
CAS: 303186-19-8 · C21H13F7O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 303186-19-8
- Molecular Formula
- C21H13F7O
- Molecular Mass
- 414.32 g/mol
Identifiers
CAS Registry Number
303186-19-8
SMILES
CCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)cc1
InChI Key
ZTUBOAYBUBUTPH-UHFFFAOYSA-N
InChI
InChI=1S/C21H13F7O/c1-2-11-3-5-12(6-4-11)13-7-15(22)19(16(23)8-13)21(27,28)29-14-9-17(24)20(26)18(25)10-14/h3-10H,2H2,1H3
Names and Synonyms
- 4-[Difluoro(3,4,5-Trifluorophenoxy)Methyl]-4′-Ethyl-3,5-Difluoro-1,1′-Biphenyl Synonym
- 1,1′-Biphenyl, 4-[difluoro(3,4,5-trifluorophenoxy)methyl]-4′-ethyl-3,5-difluoro- Synonym
- 4-[Difluoro(3,4,5-trifluorophenoxy)methyl]-4′-ethyl-3,5-difluoro-1,1′-biphenyl Synonym
- PUQU 2F Synonym
- 2-[Difluoro-(3,4,5-trifluorophenoxy)Methyl]-5-(4-ethylphenyl)-1,3-difluoro-benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.32 g/mol | CAS Common Chemistry |
| Canonical SMILES | FC=1C=C(OC(F)(F)C=2C(F)=CC(=CC2F)C3=CC=C(C=C3)CC)C=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C21H13F7O/c1-2-11-3-5-12(6-4-11)13-7-15(22)19(16(23)8-13)21(27,28)29-14-9-17(24)20(26)18(25)10-14/h3-10H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZTUBOAYBUBUTPH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[Difluoro(3,4,5-trifluorophenoxy)methyl]-4′-ethyl-3,5-difluoro-1,1′-biphenyl | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 6.739800000000003 | RDKit |
| 6.7398 | RDKit | |
| 6.22 | chempirical lib | |
| Molar Refractivity | 92.01 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 414.08546257600005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 414.32 g/mol. Edit any field — others recompute live.
