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

C10H14F3NO — CID 121451616

IUPAC4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
SMILESCC1=CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C10H14F3NO/c1-8-3-6-14(7-4-8)9(15)2-5-10(11,12)13/h3H,2,4-7H2,1H3
InChIKeyKHZFMDOPJISQMC-UHFFFAOYSA-N
MW221.22 g/mol
LogP2.51
Rot. Bonds2

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

4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one (PubChem CID 121451616) has the molecular formula C10H14F3NO and a molecular weight of 221.22 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
PubChem CID121451616
Molecular FormulaC10H14F3NO
Molecular Weight221.22 g/mol
Exact Mass221.10
IUPAC Name4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
SMILESCC1=CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C10H14F3NO/c1-8-3-6-14(7-4-8)9(15)2-5-10(11,12)13/h3H,2,4-7H2,1H3
InChIKeyKHZFMDOPJISQMC-UHFFFAOYSA-N
XLogP2.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 52.51
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-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one (CID 121451616) is 4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one is CC1=CCN(C(=O)CCC(F)(F)F)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The InChIKey is KHZFMDOPJISQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO/c1-8-3-6-14(7-4-8)9(15)2-5-10(11,12)13/h3H,2,4-7H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one has a molecular weight of 221.22 g/mol, XLogP of 2.51, 2 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-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one is sourced from PubChem (CID 121451616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).