(3,3-difluorocyclobutyl)-(4-ethenylpiperidin-1-yl)methanone

C12H17F2NO — CID 126782063

IUPAC(3,3-difluorocyclobutyl)-(4-ethenylpiperidin-1-yl)methanone
SMILESC=CC1CCN(C(=O)C2CC(F)(F)C2)CC1
InChIInChI=1S/C12H17F2NO/c1-2-9-3-5-15(6-4-9)11(16)10-7-12(13,14)8-10/h2,9-10H,1,3-8H2
InChIKeyIMXQXWDHXBLWSV-UHFFFAOYSA-N
MW229.27 g/mol
LogP2.46
Rot. Bonds2

About (3,3-difluorocyclobutyl)-(4-ethenylpiperidin-1-yl)methanone

(3,3-difluorocyclobutyl)-(4-ethenylpiperidin-1-yl)methanone (PubChem CID 126782063) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-(4-ethenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-(4-ethenylpiperidin-1-yl)methanone
PubChem CID126782063
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name(3,3-difluorocyclobutyl)-(4-ethenylpiperidin-1-yl)methanone
SMILESC=CC1CCN(C(=O)C2CC(F)(F)C2)CC1
InChIInChI=1S/C12H17F2NO/c1-2-9-3-5-15(6-4-9)11(16)10-7-12(13,14)8-10/h2,9-10H,1,3-8H2
InChIKeyIMXQXWDHXBLWSV-UHFFFAOYSA-N
XLogP2.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
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 (3,3-difluorocyclobutyl)-(4-ethenylpiperidin-1-yl)methanone?
The IUPAC name of (3,3-difluorocyclobutyl)-(4-ethenylpiperidin-1-yl)methanone (CID 126782063) is (3,3-difluorocyclobutyl)-(4-ethenylpiperidin-1-yl)methanone.
What is the SMILES notation for (3,3-difluorocyclobutyl)-(4-ethenylpiperidin-1-yl)methanone?
The canonical SMILES for (3,3-difluorocyclobutyl)-(4-ethenylpiperidin-1-yl)methanone is C=CC1CCN(C(=O)C2CC(F)(F)C2)CC1.
What is the InChIKey of (3,3-difluorocyclobutyl)-(4-ethenylpiperidin-1-yl)methanone?
The InChIKey is IMXQXWDHXBLWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-2-9-3-5-15(6-4-9)11(16)10-7-12(13,14)8-10/h2,9-10H,1,3-8H2.
What are the key properties of (3,3-difluorocyclobutyl)-(4-ethenylpiperidin-1-yl)methanone?
(3,3-difluorocyclobutyl)-(4-ethenylpiperidin-1-yl)methanone has a molecular weight of 229.27 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-(4-ethenylpiperidin-1-yl)methanone is sourced from PubChem (CID 126782063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).