4,4-difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one

C11H17F2NO — CID 167991718

IUPAC4,4-difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one
SMILESC=C1CCN(C(=O)C(C)CC(F)F)CC1
InChIInChI=1S/C11H17F2NO/c1-8-3-5-14(6-4-8)11(15)9(2)7-10(12)13/h9-10H,1,3-7H2,2H3
InChIKeyZGRQSTFGRUNBMD-UHFFFAOYSA-N
MW217.26 g/mol
LogP2.46
Rot. Bonds3

About 4,4-difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one

4,4-difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one (PubChem CID 167991718) has the molecular formula C11H17F2NO and a molecular weight of 217.26 g/mol. Its IUPAC name is 4,4-difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4,4-difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one
PubChem CID167991718
Molecular FormulaC11H17F2NO
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name4,4-difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one
SMILESC=C1CCN(C(=O)C(C)CC(F)F)CC1
InChIInChI=1S/C11H17F2NO/c1-8-3-5-14(6-4-8)11(15)9(2)7-10(12)13/h9-10H,1,3-7H2,2H3
InChIKeyZGRQSTFGRUNBMD-UHFFFAOYSA-N
XLogP2.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 52.46
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 4,4-difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one?
The IUPAC name of 4,4-difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one (CID 167991718) is 4,4-difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one.
What is the SMILES notation for 4,4-difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one?
The canonical SMILES for 4,4-difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one is C=C1CCN(C(=O)C(C)CC(F)F)CC1.
What is the InChIKey of 4,4-difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one?
The InChIKey is ZGRQSTFGRUNBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO/c1-8-3-5-14(6-4-8)11(15)9(2)7-10(12)13/h9-10H,1,3-7H2,2H3.
What are the key properties of 4,4-difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one?
4,4-difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one has a molecular weight of 217.26 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one is sourced from PubChem (CID 167991718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).