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

C16H20F3NO — CID 81098236

IUPAC2-[2-(trifluoromethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(c1ccccc1C(F)(F)F)CC2
InChIInChI=1S/C16H20F3NO/c17-16(18,19)13-6-1-2-7-14(13)20-10-9-15(21)8-4-3-5-12(15)11-20/h1-2,6-7,12,21H,3-5,8-11H2
InChIKeyXOVBQTDLMFFYIG-UHFFFAOYSA-N
MW299.34 g/mol
LogP3.84
Rot. Bonds1

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

2-[2-(trifluoromethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81098236) has the molecular formula C16H20F3NO and a molecular weight of 299.34 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81098236
Molecular FormulaC16H20F3NO
Molecular Weight299.34 g/mol
Exact Mass299.15
IUPAC Name2-[2-(trifluoromethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(c1ccccc1C(F)(F)F)CC2
InChIInChI=1S/C16H20F3NO/c17-16(18,19)13-6-1-2-7-14(13)20-10-9-15(21)8-4-3-5-12(15)11-20/h1-2,6-7,12,21H,3-5,8-11H2
InChIKeyXOVBQTDLMFFYIG-UHFFFAOYSA-N
XLogP3.84
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(1-hydroxypropyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 115996043
2-[2-[(1S)-1-aminopropyl]phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 103959060
2-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097071
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-chlorobenzonitrile
CID 81103035
4-methyl-1-[2-(trifluoromethyl)phenyl]azepan-4-ol
CID 107407391
2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 137029537
1-[4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorophenyl]ethanone
CID 81095824
2-quinoxalin-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097650
3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-aminobenzamide
CID 81099253
2-[2-(aminomethyl)-5-bromophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81104070
N-methyl-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 43315016
2-[2-(aminomethyl)-6-methylphenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 107105775

Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[2-(trifluoromethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81098236) is 2-[2-(trifluoromethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[2-(trifluoromethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[2-(trifluoromethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is OC12CCCCC1CN(c1ccccc1C(F)(F)F)CC2.
What is the InChIKey of 2-[2-(trifluoromethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is XOVBQTDLMFFYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO/c17-16(18,19)13-6-1-2-7-14(13)20-10-9-15(21)8-4-3-5-12(15)11-20/h1-2,6-7,12,21H,3-5,8-11H2.
What are the key properties of 2-[2-(trifluoromethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[2-(trifluoromethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 299.34 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81098236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).