1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbut-2-en-1-one

C10H14FNO — CID 130612859

IUPAC1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbut-2-en-1-one
SMILESCC(C)=C(F)C(=O)N1CC=CCC1
InChIInChI=1S/C10H14FNO/c1-8(2)9(11)10(13)12-6-4-3-5-7-12/h3-4H,5-7H2,1-2H3
InChIKeyCDJWAEJXPYCOIF-UHFFFAOYSA-N
MW183.23 g/mol
LogP2.04
Rot. Bonds1

About 1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbut-2-en-1-one

1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbut-2-en-1-one (PubChem CID 130612859) has the molecular formula C10H14FNO and a molecular weight of 183.23 g/mol. Its IUPAC name is 1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbut-2-en-1-one
PubChem CID130612859
Molecular FormulaC10H14FNO
Molecular Weight183.23 g/mol
Exact Mass183.11
IUPAC Name1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbut-2-en-1-one
SMILESCC(C)=C(F)C(=O)N1CC=CCC1
InChIInChI=1S/C10H14FNO/c1-8(2)9(11)10(13)12-6-4-3-5-7-12/h3-4H,5-7H2,1-2H3
InChIKeyCDJWAEJXPYCOIF-UHFFFAOYSA-N
XLogP2.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbut-2-en-1-one?
The IUPAC name of 1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbut-2-en-1-one (CID 130612859) is 1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbut-2-en-1-one is CC(C)=C(F)C(=O)N1CC=CCC1.
What is the InChIKey of 1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbut-2-en-1-one?
The InChIKey is CDJWAEJXPYCOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNO/c1-8(2)9(11)10(13)12-6-4-3-5-7-12/h3-4H,5-7H2,1-2H3.
What are the key properties of 1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbut-2-en-1-one?
1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbut-2-en-1-one has a molecular weight of 183.23 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbut-2-en-1-one is sourced from PubChem (CID 130612859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).