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

C11H19F2NO — CID 81114980

IUPAC2-(2,2-difluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(CC(F)F)CC2
InChIInChI=1S/C11H19F2NO/c12-10(13)8-14-6-5-11(15)4-2-1-3-9(11)7-14/h9-10,15H,1-8H2
InChIKeyLHMVQLZUPNBAFL-UHFFFAOYSA-N
MW219.27 g/mol
LogP1.88
Rot. Bonds2

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

2-(2,2-difluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81114980) has the molecular formula C11H19F2NO and a molecular weight of 219.27 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81114980
Molecular FormulaC11H19F2NO
Molecular Weight219.27 g/mol
Exact Mass219.14
IUPAC Name2-(2,2-difluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(CC(F)F)CC2
InChIInChI=1S/C11H19F2NO/c12-10(13)8-14-6-5-11(15)4-2-1-3-9(11)7-14/h9-10,15H,1-8H2
InChIKeyLHMVQLZUPNBAFL-UHFFFAOYSA-N
XLogP1.88
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-(2,2-difluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81114980) is 2-(2,2-difluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-(2,2-difluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-(2,2-difluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is OC12CCCCC1CN(CC(F)F)CC2.
What is the InChIKey of 2-(2,2-difluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is LHMVQLZUPNBAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO/c12-10(13)8-14-6-5-11(15)4-2-1-3-9(11)7-14/h9-10,15H,1-8H2.
What are the key properties of 2-(2,2-difluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-(2,2-difluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 219.27 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81114980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).