Basic information
- CAS
148044-31-9- Standard SMILES
C[C@]12CC[C@@H]3c4cc(F)c(O)c(O)c4CC[C@H]3[C@@H]1CC[C@@H]2O- InChIKey
RRMDJMJTCAKGBL-ZICKVNAASA-N- Molecular formula
- C18H23FO3
- Average molar mass
- 306.4 g/mol
- Monoisotopic mass
- 306.16312275
Overview
not as carcinogenic as 4-fluoro-2-hydroxyestradiol
Names & identifiers
- Preferred name
- 2-Fluoro-4-hydroxyestradiol
- IUPAC
- (8R,9S,13S,14S,17S)-2-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol
- English name
- 2-fluoro-4-hydroxyestradiol
- Molecular formula
- C18H23FO3
- Molecular weight
- 306.37
Names & synonyms
148044-31-92F4OHE22-Fluoro-4-hydroxyestradiolEstra-1,3,5(10)-triene-3,4,17-triol, 2-fluoro-, (17beta)-RefChem:87076(8R,9S,13S,14S,17S)-2-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triolDTXSID909332922-Fluoroestra-1(10),2,4-triene-3,4,17-triol2-Fluoroestra-1(10),2,4-triene-3,4,17beta-triolEstra-1,3,5(10)-triene-3,4,17-triol, 2-fluoro-, (17β)- (9CI)
Database identifiers
- CAS
148044-31-9- PubChem CID
- 67403
- DTXSID
DTXSID90933292- Nikkaji
- J3.757.486D
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 444
Physicochemical properties
- Boiling point
- 447.2 · 447.2±45.0 °C(Predicted)
- Density
- 1.302 · 1.302±0.06 g/cm3(Predicted)
- pka
- 8.87 · 8.87±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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