(3,3-difluorocyclobutyl)-[(2S)-2-ethenylpiperidin-1-yl]methanone

C12H17F2NO — CID 129348938

IUPAC(3,3-difluorocyclobutyl)-[(2S)-2-ethenylpiperidin-1-yl]methanone
SMILESC=C[C@@H]1CCCCN1C(=O)C1CC(F)(F)C1
InChIInChI=1S/C12H17F2NO/c1-2-10-5-3-4-6-15(10)11(16)9-7-12(13,14)8-9/h2,9-10H,1,3-8H2/t10-/m1/s1
InChIKeyNPGRJTRURVHUSA-SNVBAGLBSA-N
MW229.27 g/mol
LogP2.60
Rot. Bonds2

About (3,3-difluorocyclobutyl)-[(2S)-2-ethenylpiperidin-1-yl]methanone

(3,3-difluorocyclobutyl)-[(2S)-2-ethenylpiperidin-1-yl]methanone (PubChem CID 129348938) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-[(2S)-2-ethenylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-[(2S)-2-ethenylpiperidin-1-yl]methanone
PubChem CID129348938
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name(3,3-difluorocyclobutyl)-[(2S)-2-ethenylpiperidin-1-yl]methanone
SMILESC=C[C@@H]1CCCCN1C(=O)C1CC(F)(F)C1
InChIInChI=1S/C12H17F2NO/c1-2-10-5-3-4-6-15(10)11(16)9-7-12(13,14)8-9/h2,9-10H,1,3-8H2/t10-/m1/s1
InChIKeyNPGRJTRURVHUSA-SNVBAGLBSA-N
XLogP2.60
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 ≤ 52.60
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)-[(2S)-2-ethenylpiperidin-1-yl]methanone?
The IUPAC name of (3,3-difluorocyclobutyl)-[(2S)-2-ethenylpiperidin-1-yl]methanone (CID 129348938) is (3,3-difluorocyclobutyl)-[(2S)-2-ethenylpiperidin-1-yl]methanone.
What is the SMILES notation for (3,3-difluorocyclobutyl)-[(2S)-2-ethenylpiperidin-1-yl]methanone?
The canonical SMILES for (3,3-difluorocyclobutyl)-[(2S)-2-ethenylpiperidin-1-yl]methanone is C=C[C@@H]1CCCCN1C(=O)C1CC(F)(F)C1.
What is the InChIKey of (3,3-difluorocyclobutyl)-[(2S)-2-ethenylpiperidin-1-yl]methanone?
The InChIKey is NPGRJTRURVHUSA-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-2-10-5-3-4-6-15(10)11(16)9-7-12(13,14)8-9/h2,9-10H,1,3-8H2/t10-/m1/s1.
What are the key properties of (3,3-difluorocyclobutyl)-[(2S)-2-ethenylpiperidin-1-yl]methanone?
(3,3-difluorocyclobutyl)-[(2S)-2-ethenylpiperidin-1-yl]methanone has a molecular weight of 229.27 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-[(2S)-2-ethenylpiperidin-1-yl]methanone is sourced from PubChem (CID 129348938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).