1-(8-amino-5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone

C11H10BrF3N2O — CID 84715772

IUPAC1-(8-amino-5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESNc1ccc(Br)c2c1CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C11H10BrF3N2O/c12-8-1-2-9(16)7-5-17(4-3-6(7)8)10(18)11(13,14)15/h1-2H,3-5,16H2
InChIKeyHJAPFJIMYRMXGF-UHFFFAOYSA-N
MW323.11 g/mol
LogP2.48
Rot. Bonds

About 1-(8-amino-5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone

1-(8-amino-5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (PubChem CID 84715772) has the molecular formula C11H10BrF3N2O and a molecular weight of 323.11 g/mol. Its IUPAC name is 1-(8-amino-5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(8-amino-5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
PubChem CID84715772
Molecular FormulaC11H10BrF3N2O
Molecular Weight323.11 g/mol
Exact Mass321.99
IUPAC Name1-(8-amino-5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESNc1ccc(Br)c2c1CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C11H10BrF3N2O/c12-8-1-2-9(16)7-5-17(4-3-6(7)8)10(18)11(13,14)15/h1-2H,3-5,16H2
InChIKeyHJAPFJIMYRMXGF-UHFFFAOYSA-N
XLogP2.48
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.11
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(8-amino-5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(8-amino-5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (CID 84715772) is 1-(8-amino-5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(8-amino-5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(8-amino-5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is Nc1ccc(Br)c2c1CN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of 1-(8-amino-5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is HJAPFJIMYRMXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N2O/c12-8-1-2-9(16)7-5-17(4-3-6(7)8)10(18)11(13,14)15/h1-2H,3-5,16H2.
What are the key properties of 1-(8-amino-5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
1-(8-amino-5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 323.11 g/mol, XLogP of 2.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-amino-5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 84715772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).