2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C14H24F3NO2 — CID 81115325

IUPAC2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(CCCOCC(F)(F)F)CC2
InChIInChI=1S/C14H24F3NO2/c15-14(16,17)11-20-9-3-7-18-8-6-13(19)5-2-1-4-12(13)10-18/h12,19H,1-11H2
InChIKeyCPJQEOZZNHDCDD-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.58
Rot. Bonds5

About 2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81115325) has the molecular formula C14H24F3NO2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81115325
Molecular FormulaC14H24F3NO2
Molecular Weight295.34 g/mol
Exact Mass295.18
IUPAC Name2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(CCCOCC(F)(F)F)CC2
InChIInChI=1S/C14H24F3NO2/c15-14(16,17)11-20-9-3-7-18-8-6-13(19)5-2-1-4-12(13)10-18/h12,19H,1-11H2
InChIKeyCPJQEOZZNHDCDD-UHFFFAOYSA-N
XLogP2.58
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol with MolForge

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Related Compounds

2-(2,2,2-trifluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 114286627
2-(5-sulfanylpentyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81114952
2-(2-piperidin-1-ylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 114286638
2-pent-4-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81116355
6-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)hexanoic acid
CID 81098229
2-(3-ethylsulfanylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 115723265
2-[2-(cyclopropylamino)ethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81104097
3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)propanethioamide
CID 81097003
N-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)ethyl]acetamide
CID 81115640
3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-hydroxy-2-methylpropanoic acid
CID 81096702
1-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-2-yl]propan-2-one
CID 79537541
2-[[1-(aminomethyl)cyclohexyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115792

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81115325) is 2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is OC12CCCCC1CN(CCCOCC(F)(F)F)CC2.
What is the InChIKey of 2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is CPJQEOZZNHDCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NO2/c15-14(16,17)11-20-9-3-7-18-8-6-13(19)5-2-1-4-12(13)10-18/h12,19H,1-11H2.
What are the key properties of 2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 295.34 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81115325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).