4-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-3-fluorophenol

C17H24FNO — CID 107720997

IUPAC4-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-3-fluorophenol
SMILESCC(c1ccc(O)cc1F)N1CCC2CCCCC2C1
InChIInChI=1S/C17H24FNO/c1-12(16-7-6-15(20)10-17(16)18)19-9-8-13-4-2-3-5-14(13)11-19/h6-7,10,12-14,20H,2-5,8-9,11H2,1H3
InChIKeyJXRLRAIBWLDOAE-UHFFFAOYSA-N
MW277.38 g/mol
LogP4.10
Rot. Bonds2

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

4-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-3-fluorophenol (PubChem CID 107720997) has the molecular formula C17H24FNO and a molecular weight of 277.38 g/mol. Its IUPAC name is 4-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-3-fluorophenol.

Molecular Properties

Compound Name4-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-3-fluorophenol
PubChem CID107720997
Molecular FormulaC17H24FNO
Molecular Weight277.38 g/mol
Exact Mass277.18
IUPAC Name4-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-3-fluorophenol
SMILESCC(c1ccc(O)cc1F)N1CCC2CCCCC2C1
InChIInChI=1S/C17H24FNO/c1-12(16-7-6-15(20)10-17(16)18)19-9-8-13-4-2-3-5-14(13)11-19/h6-7,10,12-14,20H,2-5,8-9,11H2,1H3
InChIKeyJXRLRAIBWLDOAE-UHFFFAOYSA-N
XLogP4.10
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 ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

4-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-3-fluorophenol
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4-[1-(4-tert-butylazepan-1-yl)ethyl]-3-fluorophenol
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3-fluoro-4-[1-(1-oxo-1,4-thiazinan-4-yl)ethyl]phenol
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3-fluoro-4-[1-[4-(2-methylpropyl)piperazin-1-yl]ethyl]phenol
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4-[1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]ethyl]benzene-1,3-diol
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1-[1-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
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1-[1-[1-(4-bromo-2-fluorophenyl)ethyl]piperidin-3-yl]ethanamine
CID 82970687
1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904479
4-[1-[2-(aminomethyl)-6-methylpiperidin-1-yl]ethyl]-3-fluorophenol
CID 107720769
4-[1-[[(1R)-1-cyclopentylethyl]amino]ethyl]-3-fluorophenol
CID 107715312

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-3-fluorophenol?
The IUPAC name of 4-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-3-fluorophenol (CID 107720997) is 4-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-3-fluorophenol.
What is the SMILES notation for 4-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-3-fluorophenol?
The canonical SMILES for 4-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-3-fluorophenol is CC(c1ccc(O)cc1F)N1CCC2CCCCC2C1.
What is the InChIKey of 4-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-3-fluorophenol?
The InChIKey is JXRLRAIBWLDOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO/c1-12(16-7-6-15(20)10-17(16)18)19-9-8-13-4-2-3-5-14(13)11-19/h6-7,10,12-14,20H,2-5,8-9,11H2,1H3.
What are the key properties of 4-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-3-fluorophenol?
4-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-3-fluorophenol has a molecular weight of 277.38 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-3-fluorophenol is sourced from PubChem (CID 107720997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).