3,3,3-trifluoro-1-(4-methylpiperidin-1-yl)propane-1,2-dione

C9H12F3NO2 — CID 71114233

IUPAC3,3,3-trifluoro-1-(4-methylpiperidin-1-yl)propane-1,2-dione
SMILESCC1CCN(C(=O)C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H12F3NO2/c1-6-2-4-13(5-3-6)8(15)7(14)9(10,11)12/h6H,2-5H2,1H3
InChIKeyQNMGTAPWGZSCQX-UHFFFAOYSA-N
MW223.19 g/mol
LogP1.38
Rot. Bonds1

About 3,3,3-trifluoro-1-(4-methylpiperidin-1-yl)propane-1,2-dione

3,3,3-trifluoro-1-(4-methylpiperidin-1-yl)propane-1,2-dione (PubChem CID 71114233) has the molecular formula C9H12F3NO2 and a molecular weight of 223.19 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(4-methylpiperidin-1-yl)propane-1,2-dione.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(4-methylpiperidin-1-yl)propane-1,2-dione
PubChem CID71114233
Molecular FormulaC9H12F3NO2
Molecular Weight223.19 g/mol
Exact Mass223.08
IUPAC Name3,3,3-trifluoro-1-(4-methylpiperidin-1-yl)propane-1,2-dione
SMILESCC1CCN(C(=O)C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H12F3NO2/c1-6-2-4-13(5-3-6)8(15)7(14)9(10,11)12/h6H,2-5H2,1H3
InChIKeyQNMGTAPWGZSCQX-UHFFFAOYSA-N
XLogP1.38
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(cis-3,5-Difluoro-4-methylpiperidin-1-yl)-2,2,2-trifluoroethan-1-one
CID 134827912
2,2,2-Trifluoro-1-(cis-3-fluoro-4-methylpiperidin-1-yl)ethan-1-one
CID 134827931
3-Methyl-1-piperidin-1-ylbutane-1,2-dione
CID 85826753
3-Methyl-1-piperidin-1-ylpentane-1,2-dione
CID 86093435
2,2,2-Trifluoro-1-(4-methylpiperidin-1-yl)ethanone
CID 3464522
3-Methyl-1-(trifluoroacetyl)piperidin-4-one
CID 22728862
1-(4-Ethylpiperidin-1-yl)-2,2,2-trifluoroethanone
CID 23381377
2,2,2-Trifluoro-1-[1-(2,2,2-trifluoroacetyl)-4-piperidyl]ethanone
CID 45257661
3,3,3-Trifluoro-1-(4-methylpiperidin-1-yl)propan-1-one
CID 51076749
2,2-Dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 57658017
1-(4-Acetylpiperidin-1-yl)-2-fluoroethanone
CID 57741728
1-(4-Acetylpiperidin-1-yl)-2,2-difluoroethanone
CID 57941135

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(4-methylpiperidin-1-yl)propane-1,2-dione?
The IUPAC name of 3,3,3-trifluoro-1-(4-methylpiperidin-1-yl)propane-1,2-dione (CID 71114233) is 3,3,3-trifluoro-1-(4-methylpiperidin-1-yl)propane-1,2-dione.
What is the SMILES notation for 3,3,3-trifluoro-1-(4-methylpiperidin-1-yl)propane-1,2-dione?
The canonical SMILES for 3,3,3-trifluoro-1-(4-methylpiperidin-1-yl)propane-1,2-dione is CC1CCN(C(=O)C(=O)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-1-(4-methylpiperidin-1-yl)propane-1,2-dione?
The InChIKey is QNMGTAPWGZSCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO2/c1-6-2-4-13(5-3-6)8(15)7(14)9(10,11)12/h6H,2-5H2,1H3.
What are the key properties of 3,3,3-trifluoro-1-(4-methylpiperidin-1-yl)propane-1,2-dione?
3,3,3-trifluoro-1-(4-methylpiperidin-1-yl)propane-1,2-dione has a molecular weight of 223.19 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(4-methylpiperidin-1-yl)propane-1,2-dione is sourced from PubChem (CID 71114233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).