Basic information
- CAS
74536-79-1- Standard SMILES
CCC(c1ccc(O)cc1)C(CCF)c1ccc(O)cc1- InChIKey
WJHRTUIAPLGNMC-UHFFFAOYSA-N- Molecular formula
- C18H21FO2
- Average molar mass
- 288.4 g/mol
- Monoisotopic mass
- 288.15255807
Overview
estrogen-receptor-based agent for imaging of human breast tumors; RN given refers to (R*,S*)-isomer
Names & identifiers
- Preferred name
- 1-Fluorohexestrol
- IUPAC
- 4-[6-fluoro-4-(4-hydroxyphenyl)hexan-3-yl]phenol
- English name
- 1-fluorohexestrol
- Molecular weight
- 0
Names & synonyms
1-Fluorohexestrol1-Fluoro-3,4-bis(4-hydroxyphenyl)hexane74536-79-1RefChem:75824CHEMBL7192SCHEMBL8518129DTXSID609960564,4'-(1-Fluorohexane-3,4-diyl)diphenolerythro-1-fluoro-3,4-bis(4-hydroxyphenyl)hexanePhenol, 4,4'-(1-ethyl-2-(2-fluoroethyl)-1,2-ethanediyl)bis-, (R*,S*)-
Database identifiers
- CAS
74536-79-1- PubChem CID
- 173293
- DTXSID
DTXSID60996056- ChEMBL
CHEMBL7192
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 281
Experimental & physicochemical properties
LogP4.03
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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