1-(6-amino-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone

C11H11F3N2O2 — CID 151632198

IUPAC1-(6-amino-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESNc1cc2c(cc1O)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C11H11F3N2O2/c12-11(13,14)10(18)16-2-1-6-3-8(15)9(17)4-7(6)5-16/h3-4,17H,1-2,5,15H2
InChIKeyQQTGBIOSDCHHHI-UHFFFAOYSA-N
MW260.21 g/mol
LogP1.42
Rot. Bonds

About 1-(6-amino-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone

1-(6-amino-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (PubChem CID 151632198) has the molecular formula C11H11F3N2O2 and a molecular weight of 260.21 g/mol. Its IUPAC name is 1-(6-amino-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(6-amino-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
PubChem CID151632198
Molecular FormulaC11H11F3N2O2
Molecular Weight260.21 g/mol
Exact Mass260.08
IUPAC Name1-(6-amino-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESNc1cc2c(cc1O)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C11H11F3N2O2/c12-11(13,14)10(18)16-2-1-6-3-8(15)9(17)4-7(6)5-16/h3-4,17H,1-2,5,15H2
InChIKeyQQTGBIOSDCHHHI-UHFFFAOYSA-N
XLogP1.42
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(6-amino-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (CID 151632198) is 1-(6-amino-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(6-amino-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(6-amino-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is Nc1cc2c(cc1O)CN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of 1-(6-amino-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is QQTGBIOSDCHHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O2/c12-11(13,14)10(18)16-2-1-6-3-8(15)9(17)4-7(6)5-16/h3-4,17H,1-2,5,15H2.
What are the key properties of 1-(6-amino-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
1-(6-amino-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 260.21 g/mol, XLogP of 1.42, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 151632198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).