N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,2,2-trifluoroacetamide

C13H13F3N2O2 — CID 10565105

IUPACN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,2,2-trifluoroacetamide
SMILESCC(=O)N1CCc2ccc(NC(=O)C(F)(F)F)cc2C1
InChIInChI=1S/C13H13F3N2O2/c1-8(19)18-5-4-9-2-3-11(6-10(9)7-18)17-12(20)13(14,15)16/h2-3,6H,4-5,7H2,1H3,(H,17,20)
InChIKeyMBJXYHWTTVTSEI-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.09
Rot. Bonds1

About N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,2,2-trifluoroacetamide

N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,2,2-trifluoroacetamide (PubChem CID 10565105) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,2,2-trifluoroacetamide
PubChem CID10565105
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC NameN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,2,2-trifluoroacetamide
SMILESCC(=O)N1CCc2ccc(NC(=O)C(F)(F)F)cc2C1
InChIInChI=1S/C13H13F3N2O2/c1-8(19)18-5-4-9-2-3-11(6-10(9)7-18)17-12(20)13(14,15)16/h2-3,6H,4-5,7H2,1H3,(H,17,20)
InChIKeyMBJXYHWTTVTSEI-UHFFFAOYSA-N
XLogP2.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,2,2-trifluoroacetamide (CID 10565105) is N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,2,2-trifluoroacetamide is CC(=O)N1CCc2ccc(NC(=O)C(F)(F)F)cc2C1.
What is the InChIKey of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,2,2-trifluoroacetamide?
The InChIKey is MBJXYHWTTVTSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-8(19)18-5-4-9-2-3-11(6-10(9)7-18)17-12(20)13(14,15)16/h2-3,6H,4-5,7H2,1H3,(H,17,20).
What are the key properties of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,2,2-trifluoroacetamide?
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,2,2-trifluoroacetamide has a molecular weight of 286.25 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 10565105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).