4,4-difluoro-1-(3-methylpiperidin-1-yl)but-2-en-1-one

C10H15F2NO — CID 123149243

IUPAC4,4-difluoro-1-(3-methylpiperidin-1-yl)but-2-en-1-one
SMILESCC1CCCN(C(=O)C=CC(F)F)C1
InChIInChI=1S/C10H15F2NO/c1-8-3-2-6-13(7-8)10(14)5-4-9(11)12/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyIPETUPWKOADKPK-UHFFFAOYSA-N
MW203.23 g/mol
LogP2.07
Rot. Bonds2

About 4,4-difluoro-1-(3-methylpiperidin-1-yl)but-2-en-1-one

4,4-difluoro-1-(3-methylpiperidin-1-yl)but-2-en-1-one (PubChem CID 123149243) has the molecular formula C10H15F2NO and a molecular weight of 203.23 g/mol. Its IUPAC name is 4,4-difluoro-1-(3-methylpiperidin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name4,4-difluoro-1-(3-methylpiperidin-1-yl)but-2-en-1-one
PubChem CID123149243
Molecular FormulaC10H15F2NO
Molecular Weight203.23 g/mol
Exact Mass203.11
IUPAC Name4,4-difluoro-1-(3-methylpiperidin-1-yl)but-2-en-1-one
SMILESCC1CCCN(C(=O)C=CC(F)F)C1
InChIInChI=1S/C10H15F2NO/c1-8-3-2-6-13(7-8)10(14)5-4-9(11)12/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyIPETUPWKOADKPK-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-(3-methylpiperidin-1-yl)but-2-en-1-one?
The IUPAC name of 4,4-difluoro-1-(3-methylpiperidin-1-yl)but-2-en-1-one (CID 123149243) is 4,4-difluoro-1-(3-methylpiperidin-1-yl)but-2-en-1-one.
What is the SMILES notation for 4,4-difluoro-1-(3-methylpiperidin-1-yl)but-2-en-1-one?
The canonical SMILES for 4,4-difluoro-1-(3-methylpiperidin-1-yl)but-2-en-1-one is CC1CCCN(C(=O)C=CC(F)F)C1.
What is the InChIKey of 4,4-difluoro-1-(3-methylpiperidin-1-yl)but-2-en-1-one?
The InChIKey is IPETUPWKOADKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2NO/c1-8-3-2-6-13(7-8)10(14)5-4-9(11)12/h4-5,8-9H,2-3,6-7H2,1H3.
What are the key properties of 4,4-difluoro-1-(3-methylpiperidin-1-yl)but-2-en-1-one?
4,4-difluoro-1-(3-methylpiperidin-1-yl)but-2-en-1-one has a molecular weight of 203.23 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-(3-methylpiperidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 123149243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).