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

C15H20FIN2O — CID 81096630

IUPAC2-(2-amino-5-fluoro-4-iodophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESNc1cc(I)c(F)cc1N1CCC2(O)CCCCC2C1
InChIInChI=1S/C15H20FIN2O/c16-11-7-14(13(18)8-12(11)17)19-6-5-15(20)4-2-1-3-10(15)9-19/h7-8,10,20H,1-6,9,18H2
InChIKeyAELWTVQVJWXYBK-UHFFFAOYSA-N
MW390.24 g/mol
LogP3.14
Rot. Bonds1

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

2-(2-amino-5-fluoro-4-iodophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81096630) has the molecular formula C15H20FIN2O and a molecular weight of 390.24 g/mol. Its IUPAC name is 2-(2-amino-5-fluoro-4-iodophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-(2-amino-5-fluoro-4-iodophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81096630
Molecular FormulaC15H20FIN2O
Molecular Weight390.24 g/mol
Exact Mass390.06
IUPAC Name2-(2-amino-5-fluoro-4-iodophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESNc1cc(I)c(F)cc1N1CCC2(O)CCCCC2C1
InChIInChI=1S/C15H20FIN2O/c16-11-7-14(13(18)8-12(11)17)19-6-5-15(20)4-2-1-3-10(15)9-19/h7-8,10,20H,1-6,9,18H2
InChIKeyAELWTVQVJWXYBK-UHFFFAOYSA-N
XLogP3.14
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-fluoro-4-iodophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-(2-amino-5-fluoro-4-iodophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81096630) is 2-(2-amino-5-fluoro-4-iodophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-(2-amino-5-fluoro-4-iodophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-(2-amino-5-fluoro-4-iodophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is Nc1cc(I)c(F)cc1N1CCC2(O)CCCCC2C1.
What is the InChIKey of 2-(2-amino-5-fluoro-4-iodophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is AELWTVQVJWXYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FIN2O/c16-11-7-14(13(18)8-12(11)17)19-6-5-15(20)4-2-1-3-10(15)9-19/h7-8,10,20H,1-6,9,18H2.
What are the key properties of 2-(2-amino-5-fluoro-4-iodophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-(2-amino-5-fluoro-4-iodophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 390.24 g/mol, XLogP of 3.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-fluoro-4-iodophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81096630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).