Basic information
- CAS
2061-56-5- Standard SMILES
CC12CCC3c4ccc(O)cc4CCC3C1CC[C@@]2(O)C#CC(F)(F)F- InChIKey
SZQHIOPVLPMIPS-ZWQJFZRQSA-N- Molecular formula
- C21H23F3O2
- Average molar mass
- 364.4 g/mol
- Monoisotopic mass
- 364.16501446
Names & identifiers
- Preferred name
- 17-(3,3,3-Trifluoro-1-propynyl)estra-1,3,5(10)-trien-3,17-beta-diol
- IUPAC
- (17S)-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
Names & synonyms
BDH 614617-(3,3,3-Trifluoro-1-propynyl)estra-1,3,5(10)-trien-3,17-beta-diolBRN 20154072061-56-5Estra-1,3,5(10)-trien-3,17-diol, 3-methoxy-17-(3,3,3-trifluoro-1-propynyl)-, (17-beta)-ESTRA-1,3,5(10)-TRIENE-3,17-beta-DIOL, 17-(3,3,3-TRIFLUORO-1-PROPYNYL)-
Database identifiers
- CAS
2061-56-5- PubChem CID
- 16359
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 632
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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