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

C13H22F3NO — CID 115518117

IUPAC2-(4,4,4-trifluorobutyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(CCCC(F)(F)F)CC2
InChIInChI=1S/C13H22F3NO/c14-13(15,16)6-3-8-17-9-7-12(18)5-2-1-4-11(12)10-17/h11,18H,1-10H2
InChIKeyXYNUPOFVQPADTE-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.96
Rot. Bonds3

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

2-(4,4,4-trifluorobutyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 115518117) has the molecular formula C13H22F3NO and a molecular weight of 265.32 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID115518117
Molecular FormulaC13H22F3NO
Molecular Weight265.32 g/mol
Exact Mass265.17
IUPAC Name2-(4,4,4-trifluorobutyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(CCCC(F)(F)F)CC2
InChIInChI=1S/C13H22F3NO/c14-13(15,16)6-3-8-17-9-7-12(18)5-2-1-4-11(12)10-17/h11,18H,1-10H2
InChIKeyXYNUPOFVQPADTE-UHFFFAOYSA-N
XLogP2.96
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluorobutyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-(4,4,4-trifluorobutyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 115518117) is 2-(4,4,4-trifluorobutyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-(4,4,4-trifluorobutyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-(4,4,4-trifluorobutyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is OC12CCCCC1CN(CCCC(F)(F)F)CC2.
What is the InChIKey of 2-(4,4,4-trifluorobutyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is XYNUPOFVQPADTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO/c14-13(15,16)6-3-8-17-9-7-12(18)5-2-1-4-11(12)10-17/h11,18H,1-10H2.
What are the key properties of 2-(4,4,4-trifluorobutyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-(4,4,4-trifluorobutyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 265.32 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 115518117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).