1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-fluorophenyl)ethanone

C17H22FNO — CID 116585974

IUPAC1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)C1CCC2CCCCC2N1
InChIInChI=1S/C17H22FNO/c18-14-8-5-12(6-9-14)11-17(20)16-10-7-13-3-1-2-4-15(13)19-16/h5-6,8-9,13,15-16,19H,1-4,7,10-11H2
InChIKeyOIJSLNRGXZDKRY-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.25
Rot. Bonds3

About 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-fluorophenyl)ethanone

1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-fluorophenyl)ethanone (PubChem CID 116585974) has the molecular formula C17H22FNO and a molecular weight of 275.37 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-fluorophenyl)ethanone
PubChem CID116585974
Molecular FormulaC17H22FNO
Molecular Weight275.37 g/mol
Exact Mass275.17
IUPAC Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)C1CCC2CCCCC2N1
InChIInChI=1S/C17H22FNO/c18-14-8-5-12(6-9-14)11-17(20)16-10-7-13-3-1-2-4-15(13)19-16/h5-6,8-9,13,15-16,19H,1-4,7,10-11H2
InChIKeyOIJSLNRGXZDKRY-UHFFFAOYSA-N
XLogP3.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-fluorophenyl)ethanone (CID 116585974) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-fluorophenyl)ethanone is O=C(Cc1ccc(F)cc1)C1CCC2CCCCC2N1.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-fluorophenyl)ethanone?
The InChIKey is OIJSLNRGXZDKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO/c18-14-8-5-12(6-9-14)11-17(20)16-10-7-13-3-1-2-4-15(13)19-16/h5-6,8-9,13,15-16,19H,1-4,7,10-11H2.
What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-fluorophenyl)ethanone?
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-fluorophenyl)ethanone has a molecular weight of 275.37 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 116585974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).