3,3-difluoro-1-(4-methylidenepiperidin-1-yl)butan-1-one

C10H15F2NO — CID 126782023

IUPAC3,3-difluoro-1-(4-methylidenepiperidin-1-yl)butan-1-one
SMILESC=C1CCN(C(=O)CC(C)(F)F)CC1
InChIInChI=1S/C10H15F2NO/c1-8-3-5-13(6-4-8)9(14)7-10(2,11)12/h1,3-7H2,2H3
InChIKeyNDZBDKUSUSOGNO-UHFFFAOYSA-N
MW203.23 g/mol
LogP2.21
Rot. Bonds2

About 3,3-difluoro-1-(4-methylidenepiperidin-1-yl)butan-1-one

3,3-difluoro-1-(4-methylidenepiperidin-1-yl)butan-1-one (PubChem CID 126782023) has the molecular formula C10H15F2NO and a molecular weight of 203.23 g/mol. Its IUPAC name is 3,3-difluoro-1-(4-methylidenepiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name3,3-difluoro-1-(4-methylidenepiperidin-1-yl)butan-1-one
PubChem CID126782023
Molecular FormulaC10H15F2NO
Molecular Weight203.23 g/mol
Exact Mass203.11
IUPAC Name3,3-difluoro-1-(4-methylidenepiperidin-1-yl)butan-1-one
SMILESC=C1CCN(C(=O)CC(C)(F)F)CC1
InChIInChI=1S/C10H15F2NO/c1-8-3-5-13(6-4-8)9(14)7-10(2,11)12/h1,3-7H2,2H3
InChIKeyNDZBDKUSUSOGNO-UHFFFAOYSA-N
XLogP2.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.23
LogP ≤ 52.21
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 3,3-difluoro-1-(4-methylidenepiperidin-1-yl)butan-1-one?
The IUPAC name of 3,3-difluoro-1-(4-methylidenepiperidin-1-yl)butan-1-one (CID 126782023) is 3,3-difluoro-1-(4-methylidenepiperidin-1-yl)butan-1-one.
What is the SMILES notation for 3,3-difluoro-1-(4-methylidenepiperidin-1-yl)butan-1-one?
The canonical SMILES for 3,3-difluoro-1-(4-methylidenepiperidin-1-yl)butan-1-one is C=C1CCN(C(=O)CC(C)(F)F)CC1.
What is the InChIKey of 3,3-difluoro-1-(4-methylidenepiperidin-1-yl)butan-1-one?
The InChIKey is NDZBDKUSUSOGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2NO/c1-8-3-5-13(6-4-8)9(14)7-10(2,11)12/h1,3-7H2,2H3.
What are the key properties of 3,3-difluoro-1-(4-methylidenepiperidin-1-yl)butan-1-one?
3,3-difluoro-1-(4-methylidenepiperidin-1-yl)butan-1-one has a molecular weight of 203.23 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-(4-methylidenepiperidin-1-yl)butan-1-one is sourced from PubChem (CID 126782023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).