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

C15H20F2N2O — CID 81097157

IUPAC2-(6-amino-2,3-difluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESNc1ccc(F)c(F)c1N1CCC2(O)CCCCC2C1
InChIInChI=1S/C15H20F2N2O/c16-11-4-5-12(18)14(13(11)17)19-8-7-15(20)6-2-1-3-10(15)9-19/h4-5,10,20H,1-3,6-9,18H2
InChIKeyVJGACWCUOSMAEJ-UHFFFAOYSA-N
MW282.33 g/mol
LogP2.68
Rot. Bonds1

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

2-(6-amino-2,3-difluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81097157) has the molecular formula C15H20F2N2O and a molecular weight of 282.33 g/mol. Its IUPAC name is 2-(6-amino-2,3-difluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-(6-amino-2,3-difluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81097157
Molecular FormulaC15H20F2N2O
Molecular Weight282.33 g/mol
Exact Mass282.15
IUPAC Name2-(6-amino-2,3-difluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESNc1ccc(F)c(F)c1N1CCC2(O)CCCCC2C1
InChIInChI=1S/C15H20F2N2O/c16-11-4-5-12(18)14(13(11)17)19-8-7-15(20)6-2-1-3-10(15)9-19/h4-5,10,20H,1-3,6-9,18H2
InChIKeyVJGACWCUOSMAEJ-UHFFFAOYSA-N
XLogP2.68
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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

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Related Compounds

2-(2-amino-4-chloro-5-fluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097818
3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-aminobenzamide
CID 81099253
2-(2-amino-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81100488
4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-aminobenzoic acid
CID 81108525
2-[2-(aminomethyl)-6-methylphenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 107105775
3,4-difluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline
CID 63168405
4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorobenzenecarboximidamide
CID 81096252
2-(2-amino-6-chloropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115050
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-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097071
2-(3-amino-4-methyl-2-pyridinyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097045

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-2,3-difluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-(6-amino-2,3-difluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81097157) is 2-(6-amino-2,3-difluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-(6-amino-2,3-difluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-(6-amino-2,3-difluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is Nc1ccc(F)c(F)c1N1CCC2(O)CCCCC2C1.
What is the InChIKey of 2-(6-amino-2,3-difluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is VJGACWCUOSMAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O/c16-11-4-5-12(18)14(13(11)17)19-8-7-15(20)6-2-1-3-10(15)9-19/h4-5,10,20H,1-3,6-9,18H2.
What are the key properties of 2-(6-amino-2,3-difluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-(6-amino-2,3-difluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 282.33 g/mol, XLogP of 2.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-2,3-difluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81097157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).