2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C14H18F3N3O — CID 81098239

IUPAC2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(c1nccc(C(F)(F)F)n1)CC2
InChIInChI=1S/C14H18F3N3O/c15-14(16,17)11-4-7-18-12(19-11)20-8-6-13(21)5-2-1-3-10(13)9-20/h4,7,10,21H,1-3,5-6,8-9H2
InChIKeyZELBYNRQYDKFAD-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.63
Rot. Bonds1

About 2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81098239) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81098239
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(c1nccc(C(F)(F)F)n1)CC2
InChIInChI=1S/C14H18F3N3O/c15-14(16,17)11-4-7-18-12(19-11)20-8-6-13(21)5-2-1-3-10(13)9-20/h4,7,10,21H,1-3,5-6,8-9H2
InChIKeyZELBYNRQYDKFAD-UHFFFAOYSA-N
XLogP2.63
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81098239) is 2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is OC12CCCCC1CN(c1nccc(C(F)(F)F)n1)CC2.
What is the InChIKey of 2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is ZELBYNRQYDKFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c15-14(16,17)11-4-7-18-12(19-11)20-8-6-13(21)5-2-1-3-10(13)9-20/h4,7,10,21H,1-3,5-6,8-9H2.
What are the key properties of 2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 301.31 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81098239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).