1-(4,4-difluoropiperidin-1-yl)-3-methylpentane-1,2-dione

C11H17F2NO2 — CID 130457668

IUPAC1-(4,4-difluoropiperidin-1-yl)-3-methylpentane-1,2-dione
SMILESCCC(C)C(=O)C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C11H17F2NO2/c1-3-8(2)9(15)10(16)14-6-4-11(12,13)5-7-14/h8H,3-7H2,1-2H3
InChIKeyITDSBUNBNDPTRZ-UHFFFAOYSA-N
MW233.26 g/mol
LogP1.86
Rot. Bonds3

About 1-(4,4-difluoropiperidin-1-yl)-3-methylpentane-1,2-dione

1-(4,4-difluoropiperidin-1-yl)-3-methylpentane-1,2-dione (PubChem CID 130457668) has the molecular formula C11H17F2NO2 and a molecular weight of 233.26 g/mol. Its IUPAC name is 1-(4,4-difluoropiperidin-1-yl)-3-methylpentane-1,2-dione.

Molecular Properties

Compound Name1-(4,4-difluoropiperidin-1-yl)-3-methylpentane-1,2-dione
PubChem CID130457668
Molecular FormulaC11H17F2NO2
Molecular Weight233.26 g/mol
Exact Mass233.12
IUPAC Name1-(4,4-difluoropiperidin-1-yl)-3-methylpentane-1,2-dione
SMILESCCC(C)C(=O)C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C11H17F2NO2/c1-3-8(2)9(15)10(16)14-6-4-11(12,13)5-7-14/h8H,3-7H2,1-2H3
InChIKeyITDSBUNBNDPTRZ-UHFFFAOYSA-N
XLogP1.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 51.86
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

bis(4,4-difluoropiperidin-1-yl)methanone
CID 140517091
2-amino-1-(4,4-difluoropiperidin-1-yl)ethanone;propane
CID 142306583
1-(4,4-difluoropiperidin-1-yl)butan-1-one;3-methylbutan-2-ol
CID 164604907
1-(aziridin-1-yl)-2-methylbutan-1-one
CID 131176339
3,3-difluoro-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 164555892
3-amino-1-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one
CID 116991070
1-(4,4-difluoropiperidin-1-yl)-2,2,2-trifluoroethanone
CID 45081156
1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-methylbutan-1-one
CID 131218829
(4,4-difluorocyclohexyl) 2-methylbutanoate
CID 167187480
3-methylbutan-2-one;3-methylpentan-2-one
CID 159429251
(2R)-2-chloro-1-(3,3-difluoroazetidin-1-yl)butan-1-one
CID 129493863
1-(4,4-diethylpiperidin-1-yl)-2-methylpropan-1-one;ethane
CID 91334879

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluoropiperidin-1-yl)-3-methylpentane-1,2-dione?
The IUPAC name of 1-(4,4-difluoropiperidin-1-yl)-3-methylpentane-1,2-dione (CID 130457668) is 1-(4,4-difluoropiperidin-1-yl)-3-methylpentane-1,2-dione.
What is the SMILES notation for 1-(4,4-difluoropiperidin-1-yl)-3-methylpentane-1,2-dione?
The canonical SMILES for 1-(4,4-difluoropiperidin-1-yl)-3-methylpentane-1,2-dione is CCC(C)C(=O)C(=O)N1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluoropiperidin-1-yl)-3-methylpentane-1,2-dione?
The InChIKey is ITDSBUNBNDPTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO2/c1-3-8(2)9(15)10(16)14-6-4-11(12,13)5-7-14/h8H,3-7H2,1-2H3.
What are the key properties of 1-(4,4-difluoropiperidin-1-yl)-3-methylpentane-1,2-dione?
1-(4,4-difluoropiperidin-1-yl)-3-methylpentane-1,2-dione has a molecular weight of 233.26 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluoropiperidin-1-yl)-3-methylpentane-1,2-dione is sourced from PubChem (CID 130457668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).