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Molecule
3-Bb(F)B(F,F)-F
CAS: 205806-87-7 · C21H16F4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 205806-87-7
- Molecular Formula
- C21H16F4
- Molecular Mass
- 344.35 g/mol
Identifiers
CAS Registry Number
205806-87-7
SMILES
CCCc1ccc(-c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)cc1
InChI Key
YBPXWWAJMUUUAV-UHFFFAOYSA-N
InChI
InChI=1S/C21H16F4/c1-2-3-13-4-6-14(7-5-13)15-8-9-17(18(22)10-15)16-11-19(23)21(25)20(24)12-16/h4-12H,2-3H2,1H3
Names and Synonyms
- 3-Bb(F)B(F,F)-F Synonym
- 1,1′:4′,1′′-Terphenyl, 2′,3,4,5-tetrafluoro-4′′-propyl- Synonym
- 2′,3,4,5-Tetrafluoro-4′′-propyl-1,1′:4′,1′′-terphenyl Synonym
- PGU 3F Synonym
- 3-BB(F)B(F,F)-F Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.35 g/mol | CAS Common Chemistry |
| 344.351 g/mol | RDKit | |
| Canonical SMILES | FC1=CC(=CC(F)=C1F)C=2C=CC(=CC2F)C3=CC=C(C=C3)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C21H16F4/c1-2-3-13-4-6-14(7-5-13)15-8-9-17(18(22)10-15)16-11-19(23)21(25)20(24)12-16/h4-12H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YBPXWWAJMUUUAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-BB(F)B(F,F)-F | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.529500000000004 | RDKit |
| 6.5295 | RDKit | |
| Molar Refractivity | 91.14099999999999 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 344.118813392 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 |
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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.
External Resources
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MW = 344.35 g/mol. Edit any field — others recompute live.
