1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-fluorophenoxy)ethanone

C17H16FNO2 — CID 1081721

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-fluorophenoxy)ethanone
SMILESO=C(COc1ccc(F)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C17H16FNO2/c18-15-5-7-16(8-6-15)21-12-17(20)19-10-9-13-3-1-2-4-14(13)11-19/h1-8H,9-12H2
InChIKeyITIIMJLFHCGLRY-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.79
Rot. Bonds3

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-fluorophenoxy)ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-fluorophenoxy)ethanone (PubChem CID 1081721) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-fluorophenoxy)ethanone
PubChem CID1081721
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-fluorophenoxy)ethanone
SMILESO=C(COc1ccc(F)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C17H16FNO2/c18-15-5-7-16(8-6-15)21-12-17(20)19-10-9-13-3-1-2-4-14(13)11-19/h1-8H,9-12H2
InChIKeyITIIMJLFHCGLRY-UHFFFAOYSA-N
XLogP2.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-fluorophenoxy)ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-fluorophenoxy)ethanone (CID 1081721) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-fluorophenoxy)ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-fluorophenoxy)ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-fluorophenoxy)ethanone is O=C(COc1ccc(F)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-fluorophenoxy)ethanone?
The InChIKey is ITIIMJLFHCGLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2/c18-15-5-7-16(8-6-15)21-12-17(20)19-10-9-13-3-1-2-4-14(13)11-19/h1-8H,9-12H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-fluorophenoxy)ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-fluorophenoxy)ethanone has a molecular weight of 285.32 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-fluorophenoxy)ethanone is sourced from PubChem (CID 1081721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).