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

C9H12F3NO — CID 121451628

IUPAC3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
SMILESCC1=CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C9H12F3NO/c1-7-2-4-13(5-3-7)8(14)6-9(10,11)12/h2H,3-6H2,1H3
InChIKeyJSPRFHPKFJVOBT-UHFFFAOYSA-N
MW207.19 g/mol
LogP2.12
Rot. Bonds1

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

3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one (PubChem CID 121451628) has the molecular formula C9H12F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
PubChem CID121451628
Molecular FormulaC9H12F3NO
Molecular Weight207.19 g/mol
Exact Mass207.09
IUPAC Name3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
SMILESCC1=CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C9H12F3NO/c1-7-2-4-13(5-3-7)8(14)6-9(10,11)12/h2H,3-6H2,1H3
InChIKeyJSPRFHPKFJVOBT-UHFFFAOYSA-N
XLogP2.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 52.12
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 3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one (CID 121451628) is 3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one is CC1=CCN(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one?
The InChIKey is JSPRFHPKFJVOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO/c1-7-2-4-13(5-3-7)8(14)6-9(10,11)12/h2H,3-6H2,1H3.
What are the key properties of 3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one?
3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one has a molecular weight of 207.19 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one is sourced from PubChem (CID 121451628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).