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Tafluprost
CAS: 209860-87-7 | C25H34F2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
209860-87-7
Molecular Formula:
C25H34F2O5
Molecular Mass:
452.54 g/mol
Names and Synonyms:
Tafluprost
5-Heptenoic acid, 7-[(1R,2R,3R,5S)-2-[(1E)-3,3-difluoro-4-phenoxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl]-, 1-methylethyl ester, (5Z)-
5-Heptenoic acid, 7-[(1R,2R,3R,5S)-2-[(1E)-3,3-difluoro-4-phenoxy-1-butenyl]-3,5-dihydroxycyclopentyl]-, 1-methylethyl ester, (5Z)-
Tafluprost
AFP 168
MK 2452
Tapros
Taflotan
Saflutan
Ziotan
Identifiers:
SMILES:
CC(C)OC(=O)CCC/C=CC[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O
InChI:
InChI=1S/C25H34F2O5/c1-18(2)32-24(30)13-9-4-3-8-12-20-21(23(29)16-22(20)28)14-15-25(26,27)17-31-19-10-6-5-7-11-19/h3,5-8,10-11,14-15,18,20-23,28-29H,4,9,12-13,16-17H2,1-2H3/b8-3-,15-14+/t20-,21-,22+,23-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 452.54 g/mol | CAS Common Chemistry |
| 452.5380000000002 g/mol | RDKit | |
| 452.2374306279999 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)C)CCCC=CCC1C(O)CC(O)C1C=CC(F)(F)COC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C25H34F2O5/c1-18(2)32-24(30)13-9-4-3-8-12-20-21(23(29)16-22(20)28)14-15-25(26,27)17-31-19-10-6-5-7-11-19/h3,5-8,10-11,14-15,18,20-23,28-29H,4,9,12-13,16-17H2,1-2H3/b8-3-,15-14+/t20-,21-,22+,23-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WSNODXPBBALQOF-VEJSHDCNSA-N | CAS Common Chemistry |
| Name | Tafluprost | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 75.99000000000001 Ų | RDKit |
| LogP | 4.683000000000005 | RDKit |
| Molar Refractivity | 118.47060000000005 | RDKit |
