3,3-difluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butane-1,2-dione

C10H13F2NO2 — CID 118500400

IUPAC3,3-difluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butane-1,2-dione
SMILESCC1=CCN(C(=O)C(=O)C(C)(F)F)CC1
InChIInChI=1S/C10H13F2NO2/c1-7-3-5-13(6-4-7)9(15)8(14)10(2,11)12/h3H,4-6H2,1-2H3
InChIKeyRRFFRRSQYCIYIO-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.39
Rot. Bonds2

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

3,3-difluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butane-1,2-dione (PubChem CID 118500400) has the molecular formula C10H13F2NO2 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3,3-difluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butane-1,2-dione.

Molecular Properties

Compound Name3,3-difluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butane-1,2-dione
PubChem CID118500400
Molecular FormulaC10H13F2NO2
Molecular Weight217.22 g/mol
Exact Mass217.09
IUPAC Name3,3-difluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butane-1,2-dione
SMILESCC1=CCN(C(=O)C(=O)C(C)(F)F)CC1
InChIInChI=1S/C10H13F2NO2/c1-7-3-5-13(6-4-7)9(15)8(14)10(2,11)12/h3H,4-6H2,1-2H3
InChIKeyRRFFRRSQYCIYIO-UHFFFAOYSA-N
XLogP1.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.39
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'}

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Related Compounds

2,2-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 115772182
3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propane-1,2-dione
CID 71114237
2,2,2-trifluoro-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 106316942
2,2,2-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 115768355
4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 121451616
3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 121451628
ethane;3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propane-1,2-dione
CID 144489023
ethane;3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 144802145
ethane;4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 144802294
ethane;2,2,2-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 155723155
4-fluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 176665691
1-(2-Oxobutyl)-5-(trifluoromethyl)pyridin-2-one
CID 62948049

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butane-1,2-dione?
The IUPAC name of 3,3-difluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butane-1,2-dione (CID 118500400) is 3,3-difluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butane-1,2-dione.
What is the SMILES notation for 3,3-difluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butane-1,2-dione?
The canonical SMILES for 3,3-difluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butane-1,2-dione is CC1=CCN(C(=O)C(=O)C(C)(F)F)CC1.
What is the InChIKey of 3,3-difluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butane-1,2-dione?
The InChIKey is RRFFRRSQYCIYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NO2/c1-7-3-5-13(6-4-7)9(15)8(14)10(2,11)12/h3H,4-6H2,1-2H3.
What are the key properties of 3,3-difluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butane-1,2-dione?
3,3-difluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butane-1,2-dione has a molecular weight of 217.22 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butane-1,2-dione is sourced from PubChem (CID 118500400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).