1-(7-amino-1,1-dimethyl-3,4,8,8a-tetrahydroisoquinolin-2-yl)-2,2,2-trifluoroethanone

C13H17F3N2O — CID 156533224

IUPAC1-(7-amino-1,1-dimethyl-3,4,8,8a-tetrahydroisoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESCC1(C)C2CC(N)=CC=C2CCN1C(=O)C(F)(F)F
InChIInChI=1S/C13H17F3N2O/c1-12(2)10-7-9(17)4-3-8(10)5-6-18(12)11(19)13(14,15)16/h3-4,10H,5-7,17H2,1-2H3
InChIKeyOPBCMUXGMYMKKQ-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.35
Rot. Bonds

About 1-(7-amino-1,1-dimethyl-3,4,8,8a-tetrahydroisoquinolin-2-yl)-2,2,2-trifluoroethanone

1-(7-amino-1,1-dimethyl-3,4,8,8a-tetrahydroisoquinolin-2-yl)-2,2,2-trifluoroethanone (PubChem CID 156533224) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 1-(7-amino-1,1-dimethyl-3,4,8,8a-tetrahydroisoquinolin-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(7-amino-1,1-dimethyl-3,4,8,8a-tetrahydroisoquinolin-2-yl)-2,2,2-trifluoroethanone
PubChem CID156533224
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name1-(7-amino-1,1-dimethyl-3,4,8,8a-tetrahydroisoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESCC1(C)C2CC(N)=CC=C2CCN1C(=O)C(F)(F)F
InChIInChI=1S/C13H17F3N2O/c1-12(2)10-7-9(17)4-3-8(10)5-6-18(12)11(19)13(14,15)16/h3-4,10H,5-7,17H2,1-2H3
InChIKeyOPBCMUXGMYMKKQ-UHFFFAOYSA-N
XLogP2.35
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(7-amino-1,1-dimethyl-3,4,8,8a-tetrahydroisoquinolin-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

Frequently Asked Questions

What is the IUPAC name of 1-(7-amino-1,1-dimethyl-3,4,8,8a-tetrahydroisoquinolin-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(7-amino-1,1-dimethyl-3,4,8,8a-tetrahydroisoquinolin-2-yl)-2,2,2-trifluoroethanone (CID 156533224) is 1-(7-amino-1,1-dimethyl-3,4,8,8a-tetrahydroisoquinolin-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(7-amino-1,1-dimethyl-3,4,8,8a-tetrahydroisoquinolin-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(7-amino-1,1-dimethyl-3,4,8,8a-tetrahydroisoquinolin-2-yl)-2,2,2-trifluoroethanone is CC1(C)C2CC(N)=CC=C2CCN1C(=O)C(F)(F)F.
What is the InChIKey of 1-(7-amino-1,1-dimethyl-3,4,8,8a-tetrahydroisoquinolin-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is OPBCMUXGMYMKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-12(2)10-7-9(17)4-3-8(10)5-6-18(12)11(19)13(14,15)16/h3-4,10H,5-7,17H2,1-2H3.
What are the key properties of 1-(7-amino-1,1-dimethyl-3,4,8,8a-tetrahydroisoquinolin-2-yl)-2,2,2-trifluoroethanone?
1-(7-amino-1,1-dimethyl-3,4,8,8a-tetrahydroisoquinolin-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 274.29 g/mol, XLogP of 2.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-amino-1,1-dimethyl-3,4,8,8a-tetrahydroisoquinolin-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 156533224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).