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

C9H13F2NO — CID 156532081

IUPAC1-(3,3-difluoro-4-methylpiperidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C)C(F)(F)C1
InChIInChI=1S/C9H13F2NO/c1-3-8(13)12-5-4-7(2)9(10,11)6-12/h3,7H,1,4-6H2,2H3
InChIKeyFNICXSBKJQMMPL-UHFFFAOYSA-N
MW189.20 g/mol
LogP1.68
Rot. Bonds1

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

1-(3,3-difluoro-4-methylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 156532081) has the molecular formula C9H13F2NO and a molecular weight of 189.20 g/mol. Its IUPAC name is 1-(3,3-difluoro-4-methylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3,3-difluoro-4-methylpiperidin-1-yl)prop-2-en-1-one
PubChem CID156532081
Molecular FormulaC9H13F2NO
Molecular Weight189.20 g/mol
Exact Mass189.10
IUPAC Name1-(3,3-difluoro-4-methylpiperidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C)C(F)(F)C1
InChIInChI=1S/C9H13F2NO/c1-3-8(13)12-5-4-7(2)9(10,11)6-12/h3,7H,1,4-6H2,2H3
InChIKeyFNICXSBKJQMMPL-UHFFFAOYSA-N
XLogP1.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.20
LogP ≤ 51.68
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 1-(3,3-difluoro-4-methylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(3,3-difluoro-4-methylpiperidin-1-yl)prop-2-en-1-one (CID 156532081) is 1-(3,3-difluoro-4-methylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3,3-difluoro-4-methylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3,3-difluoro-4-methylpiperidin-1-yl)prop-2-en-1-one is C=CC(=O)N1CCC(C)C(F)(F)C1.
What is the InChIKey of 1-(3,3-difluoro-4-methylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is FNICXSBKJQMMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO/c1-3-8(13)12-5-4-7(2)9(10,11)6-12/h3,7H,1,4-6H2,2H3.
What are the key properties of 1-(3,3-difluoro-4-methylpiperidin-1-yl)prop-2-en-1-one?
1-(3,3-difluoro-4-methylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 189.20 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoro-4-methylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 156532081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).