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

C13H20F3NO — CID 121450225

IUPAC1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-1-one
SMILESCC(C)(C)C1=CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C13H20F3NO/c1-12(2,3)10-5-8-17(9-6-10)11(18)4-7-13(14,15)16/h5H,4,6-9H2,1-3H3
InChIKeyHVZHGXZYMSJNIQ-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.53
Rot. Bonds2

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

1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-1-one (PubChem CID 121450225) has the molecular formula C13H20F3NO and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-1-one
PubChem CID121450225
Molecular FormulaC13H20F3NO
Molecular Weight263.30 g/mol
Exact Mass263.15
IUPAC Name1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-1-one
SMILESCC(C)(C)C1=CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C13H20F3NO/c1-12(2,3)10-5-8-17(9-6-10)11(18)4-7-13(14,15)16/h5H,4,6-9H2,1-3H3
InChIKeyHVZHGXZYMSJNIQ-UHFFFAOYSA-N
XLogP3.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.53
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)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-1-one (CID 121450225) is 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-1-one is CC(C)(C)C1=CCN(C(=O)CCC(F)(F)F)CC1.
What is the InChIKey of 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-1-one?
The InChIKey is HVZHGXZYMSJNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO/c1-12(2,3)10-5-8-17(9-6-10)11(18)4-7-13(14,15)16/h5H,4,6-9H2,1-3H3.
What are the key properties of 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-1-one?
1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-1-one has a molecular weight of 263.30 g/mol, XLogP of 3.53, 2 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)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 121450225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).