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

C12H20F3NO — CID 81115430

IUPAC2-(3,3,3-trifluoropropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(CCC(F)(F)F)CC2
InChIInChI=1S/C12H20F3NO/c13-12(14,15)6-8-16-7-5-11(17)4-2-1-3-10(11)9-16/h10,17H,1-9H2
InChIKeyBEGLMGSGFIVAPZ-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.57
Rot. Bonds2

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

2-(3,3,3-trifluoropropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81115430) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81115430
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Name2-(3,3,3-trifluoropropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(CCC(F)(F)F)CC2
InChIInChI=1S/C12H20F3NO/c13-12(14,15)6-8-16-7-5-11(17)4-2-1-3-10(11)9-16/h10,17H,1-9H2
InChIKeyBEGLMGSGFIVAPZ-UHFFFAOYSA-N
XLogP2.57
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-(3,3,3-trifluoropropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81115430) is 2-(3,3,3-trifluoropropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-(3,3,3-trifluoropropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-(3,3,3-trifluoropropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is OC12CCCCC1CN(CCC(F)(F)F)CC2.
What is the InChIKey of 2-(3,3,3-trifluoropropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is BEGLMGSGFIVAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO/c13-12(14,15)6-8-16-7-5-11(17)4-2-1-3-10(11)9-16/h10,17H,1-9H2.
What are the key properties of 2-(3,3,3-trifluoropropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-(3,3,3-trifluoropropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 251.29 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81115430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).