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

C14H23F2NO — CID 134370450

IUPAC1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4-difluoropentan-1-one
SMILESCC(F)(F)CCC(=O)N1CC=C(C(C)(C)C)CC1
InChIInChI=1S/C14H23F2NO/c1-13(2,3)11-6-9-17(10-7-11)12(18)5-8-14(4,15)16/h6H,5,7-10H2,1-4H3
InChIKeyHLYYJLOZUZUWKD-UHFFFAOYSA-N
MW259.34 g/mol
LogP3.63
Rot. Bonds3

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

1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4-difluoropentan-1-one (PubChem CID 134370450) has the molecular formula C14H23F2NO and a molecular weight of 259.34 g/mol. Its IUPAC name is 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4-difluoropentan-1-one.

Molecular Properties

Compound Name1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4-difluoropentan-1-one
PubChem CID134370450
Molecular FormulaC14H23F2NO
Molecular Weight259.34 g/mol
Exact Mass259.17
IUPAC Name1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4-difluoropentan-1-one
SMILESCC(F)(F)CCC(=O)N1CC=C(C(C)(C)C)CC1
InChIInChI=1S/C14H23F2NO/c1-13(2,3)11-6-9-17(10-7-11)12(18)5-8-14(4,15)16/h6H,5,7-10H2,1-4H3
InChIKeyHLYYJLOZUZUWKD-UHFFFAOYSA-N
XLogP3.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 53.63
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-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4-difluoropentan-1-one?
The IUPAC name of 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4-difluoropentan-1-one (CID 134370450) is 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4-difluoropentan-1-one.
What is the SMILES notation for 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4-difluoropentan-1-one?
The canonical SMILES for 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4-difluoropentan-1-one is CC(F)(F)CCC(=O)N1CC=C(C(C)(C)C)CC1.
What is the InChIKey of 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4-difluoropentan-1-one?
The InChIKey is HLYYJLOZUZUWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2NO/c1-13(2,3)11-6-9-17(10-7-11)12(18)5-8-14(4,15)16/h6H,5,7-10H2,1-4H3.
What are the key properties of 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4-difluoropentan-1-one?
1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4-difluoropentan-1-one has a molecular weight of 259.34 g/mol, XLogP of 3.63, 3 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)-4,4-difluoropentan-1-one is sourced from PubChem (CID 134370450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).