1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-4-fluorobutan-1-one

C11H18FNO — CID 176665516

IUPAC1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-4-fluorobutan-1-one
SMILESCCC1=CCN(C(=O)CCCF)CC1
InChIInChI=1S/C11H18FNO/c1-2-10-5-8-13(9-6-10)11(14)4-3-7-12/h5H,2-4,6-9H2,1H3
InChIKeyOVKMOUBQPLCBET-UHFFFAOYSA-N
MW199.27 g/mol
LogP2.30
Rot. Bonds4

About 1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-4-fluorobutan-1-one

1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-4-fluorobutan-1-one (PubChem CID 176665516) has the molecular formula C11H18FNO and a molecular weight of 199.27 g/mol. Its IUPAC name is 1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-4-fluorobutan-1-one.

Molecular Properties

Compound Name1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-4-fluorobutan-1-one
PubChem CID176665516
Molecular FormulaC11H18FNO
Molecular Weight199.27 g/mol
Exact Mass199.14
IUPAC Name1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-4-fluorobutan-1-one
SMILESCCC1=CCN(C(=O)CCCF)CC1
InChIInChI=1S/C11H18FNO/c1-2-10-5-8-13(9-6-10)11(14)4-3-7-12/h5H,2-4,6-9H2,1H3
InChIKeyOVKMOUBQPLCBET-UHFFFAOYSA-N
XLogP2.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-4-fluorobutan-1-one?
The IUPAC name of 1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-4-fluorobutan-1-one (CID 176665516) is 1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-4-fluorobutan-1-one.
What is the SMILES notation for 1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-4-fluorobutan-1-one?
The canonical SMILES for 1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-4-fluorobutan-1-one is CCC1=CCN(C(=O)CCCF)CC1.
What is the InChIKey of 1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-4-fluorobutan-1-one?
The InChIKey is OVKMOUBQPLCBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FNO/c1-2-10-5-8-13(9-6-10)11(14)4-3-7-12/h5H,2-4,6-9H2,1H3.
What are the key properties of 1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-4-fluorobutan-1-one?
1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-4-fluorobutan-1-one has a molecular weight of 199.27 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-4-fluorobutan-1-one is sourced from PubChem (CID 176665516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).