1-[7-acetyl-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

C17H20F3NO2 — CID 59323098

IUPAC1-[7-acetyl-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
SMILESCC(=O)c1ccc2c(c1)CN(C(=O)C(F)(F)F)C(CC(C)C)C2
InChIInChI=1S/C17H20F3NO2/c1-10(2)6-15-8-13-5-4-12(11(3)22)7-14(13)9-21(15)16(23)17(18,19)20/h4-5,7,10,15H,6,8-9H2,1-3H3
InChIKeyNIXYHFWGICUSLK-UHFFFAOYSA-N
MW327.35 g/mol
LogP3.75
Rot. Bonds3

About 1-[7-acetyl-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

1-[7-acetyl-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (PubChem CID 59323098) has the molecular formula C17H20F3NO2 and a molecular weight of 327.35 g/mol. Its IUPAC name is 1-[7-acetyl-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[7-acetyl-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
PubChem CID59323098
Molecular FormulaC17H20F3NO2
Molecular Weight327.35 g/mol
Exact Mass327.14
IUPAC Name1-[7-acetyl-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
SMILESCC(=O)c1ccc2c(c1)CN(C(=O)C(F)(F)F)C(CC(C)C)C2
InChIInChI=1S/C17H20F3NO2/c1-10(2)6-15-8-13-5-4-12(11(3)22)7-14(13)9-21(15)16(23)17(18,19)20/h4-5,7,10,15H,6,8-9H2,1-3H3
InChIKeyNIXYHFWGICUSLK-UHFFFAOYSA-N
XLogP3.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[7-acetyl-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[7-acetyl-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (CID 59323098) is 1-[7-acetyl-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[7-acetyl-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[7-acetyl-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is CC(=O)c1ccc2c(c1)CN(C(=O)C(F)(F)F)C(CC(C)C)C2.
What is the InChIKey of 1-[7-acetyl-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is NIXYHFWGICUSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO2/c1-10(2)6-15-8-13-5-4-12(11(3)22)7-14(13)9-21(15)16(23)17(18,19)20/h4-5,7,10,15H,6,8-9H2,1-3H3.
What are the key properties of 1-[7-acetyl-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
1-[7-acetyl-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 327.35 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-acetyl-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 59323098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).