(1S)-1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-fluorophenyl]ethanol

C17H24FNO — CID 78939853

IUPAC(1S)-1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-fluorophenyl]ethanol
SMILESC[C@H](O)c1c(F)cccc1N1CCC2CCCCC2C1
InChIInChI=1S/C17H24FNO/c1-12(20)17-15(18)7-4-8-16(17)19-10-9-13-5-2-3-6-14(13)11-19/h4,7-8,12-14,20H,2-3,5-6,9-11H2,1H3/t12-,13?,14?/m0/s1
InChIKeyPXQBZOAIGWIJJW-HSBZDZAISA-N
MW277.38 g/mol
LogP3.90
Rot. Bonds2

About (1S)-1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-fluorophenyl]ethanol

(1S)-1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-fluorophenyl]ethanol (PubChem CID 78939853) has the molecular formula C17H24FNO and a molecular weight of 277.38 g/mol. Its IUPAC name is (1S)-1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-fluorophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-fluorophenyl]ethanol
PubChem CID78939853
Molecular FormulaC17H24FNO
Molecular Weight277.38 g/mol
Exact Mass277.18
IUPAC Name(1S)-1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-fluorophenyl]ethanol
SMILESC[C@H](O)c1c(F)cccc1N1CCC2CCCCC2C1
InChIInChI=1S/C17H24FNO/c1-12(20)17-15(18)7-4-8-16(17)19-10-9-13-5-2-3-6-14(13)11-19/h4,7-8,12-14,20H,2-3,5-6,9-11H2,1H3/t12-,13?,14?/m0/s1
InChIKeyPXQBZOAIGWIJJW-HSBZDZAISA-N
XLogP3.90
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.38
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S)-1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-fluorophenyl]ethanol with MolForge

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Related Compounds

1-[3-fluoro-2-(1-hydroxyethyl)phenyl]pyrrolidin-3-ol
CID 62943959
1-[1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol
CID 113356001
(1S)-1-[2-(3,4-dimethylpiperidin-1-yl)-6-fluorophenyl]ethanol
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1-[3-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperidin-4-ol
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(1R)-1-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-fluorophenyl]ethanol
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(1R)-1-(2-fluoro-6-pyrrolidin-1-ylphenyl)ethanol
CID 63371551
(1S)-1-[2-(2-cyclopentylpyrrolidin-1-yl)-6-fluorophenyl]ethanol
CID 78940819
(1R)-1-[2-(azocan-1-yl)-6-fluorophenyl]ethanol
CID 55183727
(1S)-1-[2-(azocan-1-yl)-6-fluorophenyl]ethanol
CID 78939415
(1S)-1-[2-fluoro-6-[3-(trifluoromethyl)piperidin-1-yl]phenyl]ethanol
CID 79009309
1-[2-fluoro-6-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethanol
CID 64597980
2-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097071

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-fluorophenyl]ethanol?
The IUPAC name of (1S)-1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-fluorophenyl]ethanol (CID 78939853) is (1S)-1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-fluorophenyl]ethanol.
What is the SMILES notation for (1S)-1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-fluorophenyl]ethanol?
The canonical SMILES for (1S)-1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-fluorophenyl]ethanol is C[C@H](O)c1c(F)cccc1N1CCC2CCCCC2C1.
What is the InChIKey of (1S)-1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-fluorophenyl]ethanol?
The InChIKey is PXQBZOAIGWIJJW-HSBZDZAISA-N. The full InChI is InChI=1S/C17H24FNO/c1-12(20)17-15(18)7-4-8-16(17)19-10-9-13-5-2-3-6-14(13)11-19/h4,7-8,12-14,20H,2-3,5-6,9-11H2,1H3/t12-,13?,14?/m0/s1.
What are the key properties of (1S)-1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-fluorophenyl]ethanol?
(1S)-1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-fluorophenyl]ethanol has a molecular weight of 277.38 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-fluorophenyl]ethanol is sourced from PubChem (CID 78939853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).