4,4,4-trifluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one

C12H18F3NO — CID 134370426

IUPAC4,4,4-trifluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
SMILESCC(C)C1=CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C12H18F3NO/c1-9(2)10-4-7-16(8-5-10)11(17)3-6-12(13,14)15/h4,9H,3,5-8H2,1-2H3
InChIKeyMEUQMUAIJHDODY-UHFFFAOYSA-N
MW249.28 g/mol
LogP3.14
Rot. Bonds3

About 4,4,4-trifluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one

4,4,4-trifluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one (PubChem CID 134370426) has the molecular formula C12H18F3NO and a molecular weight of 249.28 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
PubChem CID134370426
Molecular FormulaC12H18F3NO
Molecular Weight249.28 g/mol
Exact Mass249.13
IUPAC Name4,4,4-trifluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
SMILESCC(C)C1=CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C12H18F3NO/c1-9(2)10-4-7-16(8-5-10)11(17)3-6-12(13,14)15/h4,9H,3,5-8H2,1-2H3
InChIKeyMEUQMUAIJHDODY-UHFFFAOYSA-N
XLogP3.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.14
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 4,4,4-trifluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one (CID 134370426) is 4,4,4-trifluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one is CC(C)C1=CCN(C(=O)CCC(F)(F)F)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The InChIKey is MEUQMUAIJHDODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO/c1-9(2)10-4-7-16(8-5-10)11(17)3-6-12(13,14)15/h4,9H,3,5-8H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
4,4,4-trifluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one has a molecular weight of 249.28 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one is sourced from PubChem (CID 134370426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).