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

C15H20ClFN2O — CID 81097818

IUPAC2-(2-amino-4-chloro-5-fluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESNc1cc(Cl)c(F)cc1N1CCC2(O)CCCCC2C1
InChIInChI=1S/C15H20ClFN2O/c16-11-7-13(18)14(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
InChIKeyOZRWPDWIKZUYCU-UHFFFAOYSA-N
MW298.79 g/mol
LogP3.19
Rot. Bonds1

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

2-(2-amino-4-chloro-5-fluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81097818) has the molecular formula C15H20ClFN2O and a molecular weight of 298.79 g/mol. Its IUPAC name is 2-(2-amino-4-chloro-5-fluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-(2-amino-4-chloro-5-fluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81097818
Molecular FormulaC15H20ClFN2O
Molecular Weight298.79 g/mol
Exact Mass298.12
IUPAC Name2-(2-amino-4-chloro-5-fluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESNc1cc(Cl)c(F)cc1N1CCC2(O)CCCCC2C1
InChIInChI=1S/C15H20ClFN2O/c16-11-7-13(18)14(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
InChIKeyOZRWPDWIKZUYCU-UHFFFAOYSA-N
XLogP3.19
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

1-[(2-Amino-4-chloro-5-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol
CID 66076892
2-[(2-Amino-4-chloro-5-fluoroanilino)methyl]cyclohexan-1-ol
CID 66077083
[2-[(2-Amino-4-chloro-5-fluoroanilino)methyl]cyclohexyl]methanol
CID 66077092
[1-(2-Amino-4-chloro-5-fluorophenyl)piperidin-3-yl]methanol
CID 66077215
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloro-4-fluoroaniline
CID 66078387
2-[1-(2-Amino-4-chloro-5-fluorophenyl)piperidin-2-yl]ethanol
CID 66078542
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-chloro-4-fluoroaniline
CID 66078582
1-[(2-Amino-4-chloro-5-fluoroanilino)methyl]cyclohexan-1-ol
CID 66079417
1-[(2-Amino-4-chloro-5-fluoroanilino)methyl]-4-methylcyclohexan-1-ol
CID 66079612
2-(2-Amino-5-fluoro-4-iodophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81096630
2-(2-Amino-5-fluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81096740
2-(6-Amino-2,3-difluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097157

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-chloro-5-fluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-(2-amino-4-chloro-5-fluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81097818) is 2-(2-amino-4-chloro-5-fluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-(2-amino-4-chloro-5-fluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-(2-amino-4-chloro-5-fluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is Nc1cc(Cl)c(F)cc1N1CCC2(O)CCCCC2C1.
What is the InChIKey of 2-(2-amino-4-chloro-5-fluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is OZRWPDWIKZUYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O/c16-11-7-13(18)14(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-4-chloro-5-fluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-(2-amino-4-chloro-5-fluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 298.79 g/mol, XLogP of 3.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-chloro-5-fluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81097818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).