2-(3-fluoropropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C12H22FNO — CID 81114871

IUPAC2-(3-fluoropropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(CCCF)CC2
InChIInChI=1S/C12H22FNO/c13-7-3-8-14-9-6-12(15)5-2-1-4-11(12)10-14/h11,15H,1-10H2
InChIKeyQGQMOTSMWZKBAQ-UHFFFAOYSA-N
MW215.31 g/mol
LogP1.97
Rot. Bonds3

About 2-(3-fluoropropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-(3-fluoropropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81114871) has the molecular formula C12H22FNO and a molecular weight of 215.31 g/mol. Its IUPAC name is 2-(3-fluoropropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-(3-fluoropropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81114871
Molecular FormulaC12H22FNO
Molecular Weight215.31 g/mol
Exact Mass215.17
IUPAC Name2-(3-fluoropropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(CCCF)CC2
InChIInChI=1S/C12H22FNO/c13-7-3-8-14-9-6-12(15)5-2-1-4-11(12)10-14/h11,15H,1-10H2
InChIKeyQGQMOTSMWZKBAQ-UHFFFAOYSA-N
XLogP1.97
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-(3-fluoropropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81114871) is 2-(3-fluoropropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-(3-fluoropropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-(3-fluoropropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is OC12CCCCC1CN(CCCF)CC2.
What is the InChIKey of 2-(3-fluoropropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is QGQMOTSMWZKBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FNO/c13-7-3-8-14-9-6-12(15)5-2-1-4-11(12)10-14/h11,15H,1-10H2.
What are the key properties of 2-(3-fluoropropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-(3-fluoropropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 215.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81114871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).