1-[7-amino-8-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl]ethanone

C12H15F3N2O — CID 70593027

IUPAC1-[7-amino-8-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)N1CCC2CC=C(N)C(C(F)(F)F)=C2C1
InChIInChI=1S/C12H15F3N2O/c1-7(18)17-5-4-8-2-3-10(16)11(9(8)6-17)12(13,14)15/h3,8H,2,4-6,16H2,1H3
InChIKeyIZULRHUMHZHPJC-UHFFFAOYSA-N
MW260.26 g/mol
LogP1.96
Rot. Bonds

About 1-[7-amino-8-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl]ethanone

1-[7-amino-8-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 70593027) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is 1-[7-amino-8-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[7-amino-8-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl]ethanone
PubChem CID70593027
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name1-[7-amino-8-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)N1CCC2CC=C(N)C(C(F)(F)F)=C2C1
InChIInChI=1S/C12H15F3N2O/c1-7(18)17-5-4-8-2-3-10(16)11(9(8)6-17)12(13,14)15/h3,8H,2,4-6,16H2,1H3
InChIKeyIZULRHUMHZHPJC-UHFFFAOYSA-N
XLogP1.96
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[7-amino-8-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Related Compounds

3-Methyl-2-(trifluoromethyl)-6,7,8,9-tetrahydroquinolizin-4-one
CID 59284218
7-amino-N-trifluoroacetyl tetrahydroisoquinoline
CID 86618781
2,2,2-trifluoro-N-[(6-piperidin-4-yl-1,2-dihydropyridin-4-yl)methyl]acetamide;dihydrochloride
CID 87327320
1-(3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 141010926
1-[(3E,5Z)-4-amino-2-methylidene-10-azabicyclo[6.3.1]dodeca-3,5-dien-10-yl]-2,2,2-trifluoroethanone
CID 142081752
1-(7-Amino-4,4-dimethyl-1,3,8,8a-tetrahydroisoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 156532939
1-(7-Amino-1,1-dimethyl-3,4,8,8a-tetrahydroisoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 156533224
2,2,2-trifluoro-N-[(6-piperidin-4-yl-1,2-dihydropyridin-4-yl)methyl]acetamide
CID 87327321
6-(4-Methylpiperidin-1-yl)-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide
CID 162582317
1-[(2Z)-2-ethylidene-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-1-pyridinyl]ethanone
CID 170732237

Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-8-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 1-[7-amino-8-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl]ethanone (CID 70593027) is 1-[7-amino-8-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[7-amino-8-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-[7-amino-8-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl]ethanone is CC(=O)N1CCC2CC=C(N)C(C(F)(F)F)=C2C1.
What is the InChIKey of 1-[7-amino-8-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is IZULRHUMHZHPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O/c1-7(18)17-5-4-8-2-3-10(16)11(9(8)6-17)12(13,14)15/h3,8H,2,4-6,16H2,1H3.
What are the key properties of 1-[7-amino-8-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl]ethanone?
1-[7-amino-8-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 260.26 g/mol, XLogP of 1.96, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-8-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 70593027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).