Back to Search
Molecule
4-[Difluoro(3,4,5-Trifluorophenoxy)Methyl]-3,5-Difluoro-4′-Propyl-1,1′-Biphenyl
CAS: 303186-20-1 · C22H15F7O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 303186-20-1
- Molecular Formula
- C22H15F7O
- Molecular Mass
- 428.35 g/mol
Identifiers
CAS Registry Number
303186-20-1
SMILES
CCCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)cc1
InChI Key
YJUHXJQZJUQYJJ-UHFFFAOYSA-N
InChI
InChI=1S/C22H15F7O/c1-2-3-12-4-6-13(7-5-12)14-8-16(23)20(17(24)9-14)22(28,29)30-15-10-18(25)21(27)19(26)11-15/h4-11H,2-3H2,1H3
Names and Synonyms
- 4-[Difluoro(3,4,5-Trifluorophenoxy)Methyl]-3,5-Difluoro-4′-Propyl-1,1′-Biphenyl Synonym
- 1,1′-Biphenyl, 4-[difluoro(3,4,5-trifluorophenoxy)methyl]-3,5-difluoro-4′-propyl- Synonym
- 4-[Difluoro(3,4,5-trifluorophenoxy)methyl]-3,5-difluoro-4′-propyl-1,1′-biphenyl Synonym
- PUQU 3F Synonym
- PGQU 3F Synonym
- 3,5-Difluoro-4′-propyl-4-((3,4,5-trifluorophenoxy)difluoromethyl)biphenyl Synonym
- 3-BB(F,F)XB(F,F)-F Synonym
- 2-[Difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 428.35 g/mol | CAS Common Chemistry |
| 428.347 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(OC(F)(F)C=2C(F)=CC(=CC2F)C3=CC=C(C=C3)CCC)C=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C22H15F7O/c1-2-3-12-4-6-13(7-5-12)14-8-16(23)20(17(24)9-14)22(28,29)30-15-10-18(25)21(27)19(26)11-15/h4-11H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YJUHXJQZJUQYJJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42.511 °C @ Solvent: Acetic acid | CAS Common Chemistry |
| Name | 4-[Difluoro(3,4,5-trifluorophenoxy)methyl]-3,5-difluoro-4′-propyl-1,1′-biphenyl | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 7.129900000000004 | RDKit |
| 7.1299 | RDKit | |
| 6.61 | chempirical lib | |
| Molar Refractivity | 96.62700000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 428.10111264000005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
External Resources
Convert
Quick conversion
MW = 428.35 g/mol. Edit any field — others recompute live.
