1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-fluoroprop-2-en-1-one

C12H18FNO — CID 147329804

IUPAC1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CC=C(C(C)(C)C)CC1
InChIInChI=1S/C12H18FNO/c1-9(13)11(15)14-7-5-10(6-8-14)12(2,3)4/h5H,1,6-8H2,2-4H3
InChIKeyDBLBAPHOOMDUIY-UHFFFAOYSA-N
MW211.28 g/mol
LogP2.67
Rot. Bonds1

About 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-fluoroprop-2-en-1-one

1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-fluoroprop-2-en-1-one (PubChem CID 147329804) has the molecular formula C12H18FNO and a molecular weight of 211.28 g/mol. Its IUPAC name is 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-fluoroprop-2-en-1-one
PubChem CID147329804
Molecular FormulaC12H18FNO
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC Name1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CC=C(C(C)(C)C)CC1
InChIInChI=1S/C12H18FNO/c1-9(13)11(15)14-7-5-10(6-8-14)12(2,3)4/h5H,1,6-8H2,2-4H3
InChIKeyDBLBAPHOOMDUIY-UHFFFAOYSA-N
XLogP2.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 52.67
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-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-fluoroprop-2-en-1-one (CID 147329804) is 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CC=C(C(C)(C)C)CC1.
What is the InChIKey of 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-fluoroprop-2-en-1-one?
The InChIKey is DBLBAPHOOMDUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO/c1-9(13)11(15)14-7-5-10(6-8-14)12(2,3)4/h5H,1,6-8H2,2-4H3.
What are the key properties of 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-fluoroprop-2-en-1-one?
1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-fluoroprop-2-en-1-one has a molecular weight of 211.28 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 147329804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).