3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propane-1,2-dione

C9H10F3NO2 — CID 71114237

IUPAC3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propane-1,2-dione
SMILESCC1=CCN(C(=O)C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H10F3NO2/c1-6-2-4-13(5-3-6)8(15)7(14)9(10,11)12/h2H,3-5H2,1H3
InChIKeyVZAISDNPWONESU-UHFFFAOYSA-N
MW221.18 g/mol
LogP1.30
Rot. Bonds1

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

3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propane-1,2-dione (PubChem CID 71114237) has the molecular formula C9H10F3NO2 and a molecular weight of 221.18 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propane-1,2-dione.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propane-1,2-dione
PubChem CID71114237
Molecular FormulaC9H10F3NO2
Molecular Weight221.18 g/mol
Exact Mass221.07
IUPAC Name3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propane-1,2-dione
SMILESCC1=CCN(C(=O)C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H10F3NO2/c1-6-2-4-13(5-3-6)8(15)7(14)9(10,11)12/h2H,3-5H2,1H3
InChIKeyVZAISDNPWONESU-UHFFFAOYSA-N
XLogP1.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propane-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 121451628
(2S)-2-chloro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 93494250
3-amino-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 114409499
ethyl 2-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]acetate
CID 115766428
ethane;4-methyl-N,N-di(propan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145380354
ethyl 3,3-dimethyl-2-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)butanoate
CID 114382905
2,2-dimethyl-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-oxobutanoic acid
CID 114411236
ethane;(3-hydroxy-3-methylcyclobutyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 144802269
4-amino-4-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
CID 114409348
3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid
CID 113352939
(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 144802030
2-amino-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 114409422

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propane-1,2-dione?
The IUPAC name of 3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propane-1,2-dione (CID 71114237) is 3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propane-1,2-dione.
What is the SMILES notation for 3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propane-1,2-dione?
The canonical SMILES for 3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propane-1,2-dione is CC1=CCN(C(=O)C(=O)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propane-1,2-dione?
The InChIKey is VZAISDNPWONESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2/c1-6-2-4-13(5-3-6)8(15)7(14)9(10,11)12/h2H,3-5H2,1H3.
What are the key properties of 3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propane-1,2-dione?
3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propane-1,2-dione has a molecular weight of 221.18 g/mol, XLogP of 1.30, 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-methyl-3,6-dihydro-2H-pyridin-1-yl)propane-1,2-dione is sourced from PubChem (CID 71114237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).