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

C11H18F3NO — CID 114286627

IUPAC2-(2,2,2-trifluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(CC(F)(F)F)CC2
InChIInChI=1S/C11H18F3NO/c12-11(13,14)8-15-6-5-10(16)4-2-1-3-9(10)7-15/h9,16H,1-8H2
InChIKeySPKYAZPXRZFBEC-UHFFFAOYSA-N
MW237.26 g/mol
LogP2.18
Rot. Bonds1

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

2-(2,2,2-trifluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 114286627) has the molecular formula C11H18F3NO and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID114286627
Molecular FormulaC11H18F3NO
Molecular Weight237.26 g/mol
Exact Mass237.13
IUPAC Name2-(2,2,2-trifluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(CC(F)(F)F)CC2
InChIInChI=1S/C11H18F3NO/c12-11(13,14)8-15-6-5-10(16)4-2-1-3-9(10)7-15/h9,16H,1-8H2
InChIKeySPKYAZPXRZFBEC-UHFFFAOYSA-N
XLogP2.18
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(2,2,2-trifluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115325
2-[2-(bromomethyl)-2-ethylbutyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81102920
2-[2-ethyl-2-(sulfanylmethyl)butyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115193
3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-hydroxy-2-methylpropanoic acid
CID 81096702
2-(3-chloro-2-hydroxypropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 112561817
2-[(2-hydroxycycloheptyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81116411
2-(5-sulfanylpentyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81114952
3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)propanethioamide
CID 81097003
2-octyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115421
2-[2-(cyclopropylamino)ethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81104097
2-pent-4-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81116355
2-[1-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]cyclopropyl]ethanethioamide
CID 81096894

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-(2,2,2-trifluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 114286627) is 2-(2,2,2-trifluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-(2,2,2-trifluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-(2,2,2-trifluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is OC12CCCCC1CN(CC(F)(F)F)CC2.
What is the InChIKey of 2-(2,2,2-trifluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is SPKYAZPXRZFBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO/c12-11(13,14)8-15-6-5-10(16)4-2-1-3-9(10)7-15/h9,16H,1-8H2.
What are the key properties of 2-(2,2,2-trifluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-(2,2,2-trifluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 237.26 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 114286627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).