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

C11H16F3NO — CID 162595485

IUPAC1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-1-one
SMILESCCC1=CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C11H16F3NO/c1-2-9-4-7-15(8-5-9)10(16)3-6-11(12,13)14/h4H,2-3,5-8H2,1H3
InChIKeyFBPFNAIXMACDBS-UHFFFAOYSA-N
MW235.25 g/mol
LogP2.90
Rot. Bonds3

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

1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-1-one (PubChem CID 162595485) has the molecular formula C11H16F3NO and a molecular weight of 235.25 g/mol. Its IUPAC name is 1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-1-one
PubChem CID162595485
Molecular FormulaC11H16F3NO
Molecular Weight235.25 g/mol
Exact Mass235.12
IUPAC Name1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-1-one
SMILESCCC1=CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C11H16F3NO/c1-2-9-4-7-15(8-5-9)10(16)3-6-11(12,13)14/h4H,2-3,5-8H2,1H3
InChIKeyFBPFNAIXMACDBS-UHFFFAOYSA-N
XLogP2.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 52.90
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)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-1-one (CID 162595485) is 1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-1-one is CCC1=CCN(C(=O)CCC(F)(F)F)CC1.
What is the InChIKey of 1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-1-one?
The InChIKey is FBPFNAIXMACDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO/c1-2-9-4-7-15(8-5-9)10(16)3-6-11(12,13)14/h4H,2-3,5-8H2,1H3.
What are the key properties of 1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-1-one?
1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-1-one has a molecular weight of 235.25 g/mol, XLogP of 2.90, 3 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)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 162595485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).