Basic information
- CAS
84693-92-5- Standard SMILES
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](F)[C@@H]2O- InChIKey
KDLLNMRYZGUVMA-ZMSHIADSSA-N- Molecular formula
- C18H23FO2
- Average molar mass
- 290.4 g/mol
- Monoisotopic mass
- 290.16820813
Overview
RN refers to (16beta,17beta)-isomer
Names & identifiers
- Preferred name
- 16-Fluoroestradiol
- IUPAC
- (8R,9S,13S,14S,16S,17R)-16-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
- English name
- 16-fluoroestradiol
- Molecular formula
- C18H23FO2
- Molecular weight
- 290.37
Names & synonyms
16-Fluoroestradiol84693-92-5F-18 16alpha-Fluoroestradiol16 beta-fluoroestradiolRefChem:7898316 alpha-fluoroestradiol16 alpha-(18)-fluoro-17 beta-estradiol16beta-Fluoroestradiolorb3216504SCHEMBL6543617CHEMBL1627847DTXSID101004983
Show more names
16α-Fluoro-17β-estradiolEstra-1,3,5(10)-triene-3,17-diol, 16-fluoro-, (16β,17β)- (9CI)
FF7721416alpha-(18)-Fluoro-17beta-estradiol16-Fluoroestra-1(10),2,4-triene-3,17-diol16beta-Fluoroestra-1(10),2,4-triene-3,17beta-diolEstra-1,3,5(10)-triene-3,17-diol, 16-fluoro-, (16beta,17beta)-
Database identifiers
- CAS
84693-92-5- PubChem CID
- 67101
- DTXSID
DTXSID101004983- ChEMBL
CHEMBL1627847- Nikkaji
- J923.594I
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 414
Physicochemical properties
- Boiling point
- 453.58 · 453.580±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.247 · 1.247±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.225 · 10.225±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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