2-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C17H24FNO2 — CID 81097071

IUPAC2-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCC(O)c1c(F)cccc1N1CCC2(O)CCCCC2C1
InChIInChI=1S/C17H24FNO2/c1-12(20)16-14(18)6-4-7-15(16)19-10-9-17(21)8-3-2-5-13(17)11-19/h4,6-7,12-13,20-21H,2-3,5,8-11H2,1H3
InChIKeyBWIZTJPITJLYCO-UHFFFAOYSA-N
MW293.38 g/mol
LogP3.01
Rot. Bonds2

About 2-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81097071) has the molecular formula C17H24FNO2 and a molecular weight of 293.38 g/mol. Its IUPAC name is 2-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81097071
Molecular FormulaC17H24FNO2
Molecular Weight293.38 g/mol
Exact Mass293.18
IUPAC Name2-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCC(O)c1c(F)cccc1N1CCC2(O)CCCCC2C1
InChIInChI=1S/C17H24FNO2/c1-12(20)16-14(18)6-4-7-15(16)19-10-9-17(21)8-3-2-5-13(17)11-19/h4,6-7,12-13,20-21H,2-3,5,8-11H2,1H3
InChIKeyBWIZTJPITJLYCO-UHFFFAOYSA-N
XLogP3.01
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81097071) is 2-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is CC(O)c1c(F)cccc1N1CCC2(O)CCCCC2C1.
What is the InChIKey of 2-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is BWIZTJPITJLYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO2/c1-12(20)16-14(18)6-4-7-15(16)19-10-9-17(21)8-3-2-5-13(17)11-19/h4,6-7,12-13,20-21H,2-3,5,8-11H2,1H3.
What are the key properties of 2-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 293.38 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81097071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).