6-amino-2-methyl-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one

C11H11F3N2O — CID 146552574

IUPAC6-amino-2-methyl-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2cc(N)c(C(F)(F)F)cc2C1=O
InChIInChI=1S/C11H11F3N2O/c1-16-3-2-6-4-9(15)8(11(12,13)14)5-7(6)10(16)17/h4-5H,2-3,15H2,1H3
InChIKeyQPZQZJQNRRCJTQ-UHFFFAOYSA-N
MW244.22 g/mol
LogP1.92
Rot. Bonds

About 6-amino-2-methyl-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one

6-amino-2-methyl-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 146552574) has the molecular formula C11H11F3N2O and a molecular weight of 244.22 g/mol. Its IUPAC name is 6-amino-2-methyl-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-amino-2-methyl-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID146552574
Molecular FormulaC11H11F3N2O
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name6-amino-2-methyl-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2cc(N)c(C(F)(F)F)cc2C1=O
InChIInChI=1S/C11H11F3N2O/c1-16-3-2-6-4-9(15)8(11(12,13)14)5-7(6)10(16)17/h4-5H,2-3,15H2,1H3
InChIKeyQPZQZJQNRRCJTQ-UHFFFAOYSA-N
XLogP1.92
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-amino-7-chloro-2-methyl-3,4-dihydroisoquinolin-1-one
CID 146552750
7-fluoro-2-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydroisoquinolin-1-one
CID 176689175
6-(aminomethyl)-2-methyl-3,4-dihydroisoquinolin-1-one
CID 129139598
2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-amine
CID 140896380
2-methyl-7-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one
CID 171522935
5-amino-1-methyl-4-(trifluoromethyl)pyridin-2-one
CID 105445630
ethane;2-methyl-3,4-dihydroisoquinolin-1-one
CID 91447303
5-amino-2-methyl-3,4-dihydroisoquinolin-1-one
CID 14171272
2,5-bis(trifluoromethyl)benzene-1,4-diamine;2,5-dimethylbenzene-1,4-diamine
CID 162540560
6-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 67303496
2-methyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]propanenitrile
CID 90165595
(2S)-2-amino-3,3-dimethyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)butanamide
CID 119801528

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-methyl-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-amino-2-methyl-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one (CID 146552574) is 6-amino-2-methyl-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-amino-2-methyl-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-amino-2-methyl-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one is CN1CCc2cc(N)c(C(F)(F)F)cc2C1=O.
What is the InChIKey of 6-amino-2-methyl-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is QPZQZJQNRRCJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O/c1-16-3-2-6-4-9(15)8(11(12,13)14)5-7(6)10(16)17/h4-5H,2-3,15H2,1H3.
What are the key properties of 6-amino-2-methyl-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one?
6-amino-2-methyl-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 244.22 g/mol, XLogP of 1.92, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-methyl-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 146552574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).