1-[2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]butan-2-one

C19H20FNO — CID 102452418

IUPAC1-[2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]butan-2-one
SMILESCCC(=O)CC1c2ccccc2CCN1c1ccc(F)cc1
InChIInChI=1S/C19H20FNO/c1-2-17(22)13-19-18-6-4-3-5-14(18)11-12-21(19)16-9-7-15(20)8-10-16/h3-10,19H,2,11-13H2,1H3
InChIKeyMVTOOPBTZMGNIG-UHFFFAOYSA-N
MW297.37 g/mol
LogP4.30
Rot. Bonds4

About 1-[2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]butan-2-one

1-[2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]butan-2-one (PubChem CID 102452418) has the molecular formula C19H20FNO and a molecular weight of 297.37 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]butan-2-one.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]butan-2-one
PubChem CID102452418
Molecular FormulaC19H20FNO
Molecular Weight297.37 g/mol
Exact Mass297.15
IUPAC Name1-[2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]butan-2-one
SMILESCCC(=O)CC1c2ccccc2CCN1c1ccc(F)cc1
InChIInChI=1S/C19H20FNO/c1-2-17(22)13-19-18-6-4-3-5-14(18)11-12-21(19)16-9-7-15(20)8-10-16/h3-10,19H,2,11-13H2,1H3
InChIKeyMVTOOPBTZMGNIG-UHFFFAOYSA-N
XLogP4.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]butan-2-one?
The IUPAC name of 1-[2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]butan-2-one (CID 102452418) is 1-[2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]butan-2-one.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]butan-2-one?
The canonical SMILES for 1-[2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]butan-2-one is CCC(=O)CC1c2ccccc2CCN1c1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]butan-2-one?
The InChIKey is MVTOOPBTZMGNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO/c1-2-17(22)13-19-18-6-4-3-5-14(18)11-12-21(19)16-9-7-15(20)8-10-16/h3-10,19H,2,11-13H2,1H3.
What are the key properties of 1-[2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]butan-2-one?
1-[2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]butan-2-one has a molecular weight of 297.37 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]butan-2-one is sourced from PubChem (CID 102452418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).