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

C12H13F3N2O2 — CID 129048506

IUPAC1-(6-amino-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESCOc1cc2c(cc1N)CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C12H13F3N2O2/c1-19-10-5-8-6-17(11(18)12(13,14)15)3-2-7(8)4-9(10)16/h4-5H,2-3,6,16H2,1H3
InChIKeyLKBRDOYIPKDONZ-UHFFFAOYSA-N
MW274.24 g/mol
LogP1.72
Rot. Bonds1

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

1-(6-amino-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (PubChem CID 129048506) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is 1-(6-amino-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(6-amino-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
PubChem CID129048506
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name1-(6-amino-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESCOc1cc2c(cc1N)CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C12H13F3N2O2/c1-19-10-5-8-6-17(11(18)12(13,14)15)3-2-7(8)4-9(10)16/h4-5H,2-3,6,16H2,1H3
InChIKeyLKBRDOYIPKDONZ-UHFFFAOYSA-N
XLogP1.72
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(6-amino-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone with MolForge

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Related Compounds

1-(6-amino-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 129048475
methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58959738
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2-(methylamino)propan-1-one
CID 62834668
1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 110343894
6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 59441854
1-(3-amino-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone
CID 130229346
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
1-(6-amino-1,1-diethyl-7-methoxy-3,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 129048470
methyl 8-iodo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 170083839
(3-aminopyrazin-2-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 38209894
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
N-hydroxy-6,7-dimethoxy-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 15675506

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(6-amino-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (CID 129048506) is 1-(6-amino-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(6-amino-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(6-amino-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is COc1cc2c(cc1N)CCN(C(=O)C(F)(F)F)C2.
What is the InChIKey of 1-(6-amino-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is LKBRDOYIPKDONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c1-19-10-5-8-6-17(11(18)12(13,14)15)3-2-7(8)4-9(10)16/h4-5H,2-3,6,16H2,1H3.
What are the key properties of 1-(6-amino-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
1-(6-amino-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 274.24 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 129048506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).