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

C14H17F3N2O2 — CID 129048475

IUPAC1-(6-amino-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESCC(C)Oc1cc2c(cc1N)CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C14H17F3N2O2/c1-8(2)21-12-6-10-7-19(13(20)14(15,16)17)4-3-9(10)5-11(12)18/h5-6,8H,3-4,7,18H2,1-2H3
InChIKeyGUDDBMRQCDHTIW-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.50
Rot. Bonds2

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

1-(6-amino-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (PubChem CID 129048475) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 1-(6-amino-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(6-amino-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
PubChem CID129048475
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name1-(6-amino-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESCC(C)Oc1cc2c(cc1N)CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C14H17F3N2O2/c1-8(2)21-12-6-10-7-19(13(20)14(15,16)17)4-3-9(10)5-11(12)18/h5-6,8H,3-4,7,18H2,1-2H3
InChIKeyGUDDBMRQCDHTIW-UHFFFAOYSA-N
XLogP2.50
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6-amino-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 129048506
methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58959738
7-bromo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde
CID 172557465
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 615216
methyl 8-iodo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 170083839
1-(3-amino-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone
CID 130229346
N-(3,3-dimethylbutan-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3800942
1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 110343894
1-(7-amino-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 11334950
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2-(methylamino)propan-1-one
CID 62834668
1-(7,8-diamino-5-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone;palladium
CID 87562100
ethane;2,2,2-trifluoro-1-(7-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 143691363

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(6-amino-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (CID 129048475) is 1-(6-amino-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(6-amino-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(6-amino-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is CC(C)Oc1cc2c(cc1N)CCN(C(=O)C(F)(F)F)C2.
What is the InChIKey of 1-(6-amino-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is GUDDBMRQCDHTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-8(2)21-12-6-10-7-19(13(20)14(15,16)17)4-3-9(10)5-11(12)18/h5-6,8H,3-4,7,18H2,1-2H3.
What are the key properties of 1-(6-amino-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
1-(6-amino-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 302.30 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 129048475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).