IUPAC name
4-[(E)-2-[4-(2-{2-[2-(¹⁸F)fluoroethoxy]ethoxy}ethoxy)phenyl]ethenyl]-N-methylaniline
SMILES
CNC1=CC=C(\C=C\C2=CC=C(OCCOCCOCC[18F])C=C2)C=C1
Compound class
Diagnostic Radiopharmaceuticals; Central Nervous System;
Therapeutic area
Common name
Florbetaben (18F)
IUPAC name
4-[(E)-2-[4-(2-{2-[2-(¹⁸F)fluoroethoxy]ethoxy}ethoxy)phenyl]ethenyl]-N-methylaniline
SMILES
CNC1=CC=C(\C=C\C2=CC=C(OCCOCCOCC[18F])C=C2)C=C1
INCHI
InChI=1S/C21H26FNO3/c1-23-20-8-4-18(5-9-20)2-3-19-6-10-21(11-7-19)26-17-16-25-15-14-24-13-12-22/h2-11,23H,12-17H2,1H3/b3-2+/i22-1
FORMULA
C21H26FNO3
Common name
Florbetaben (18F)
IUPAC name
4-[(E)-2-[4-(2-{2-[2-(¹⁸F)fluoroethoxy]ethoxy}ethoxy)phenyl]ethenyl]-N-methylaniline
Molecular weight
358.437
clogP
5.116
clogS
-6.113
HBond Acceptor
3
HBond Donor
1
Total Polar Surface Area
39.72
Number of Rings
2
Rotatable Bond
12
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00041 | ethanol |
|
CCO | 0.1474 |
| FDBF00065 | ethylene glycol |
|
C(O)CO | 0.0265 |
| FDBF00538 | 4-vinylphenol |
|
c1(ccc(cc1)O)C=C | 0.0017 |
| FDBF00603 | ethoxyethane |
|
O(CC)CC | 0.0058 |
| FDBF00805 | 2-methoxyethanol |
|
C(OC)CO | 0.0072 |
| FDBF01222 | 1-methoxy-4-vinyl-benzene |
|
COc1ccc(cc1)C=C | 0.0014 |
| FDBF01249 | 2-ethoxyethanol |
|
CCOCCO | 0.0024 |
| FDBF01411 | 1,2-dimethoxyethane |
|
C(OC)COC | 0.0027 |
| FDBF04216 | 2-fluoroethanol |
|
C(CF)O | 0.0007 |
| FDBF04218 | 1-fluoro-2-methoxy-ethane |
|
C(CF)OC | 0.0007 |
23 ,
3
