3-[3,3-difluoro-2-(piperidin-2-ylmethyl)butoxy]propanal

C13H23F2NO2 — CID 146517460

IUPAC3-[3,3-difluoro-2-(piperidin-2-ylmethyl)butoxy]propanal
SMILESCC(F)(F)C(COCCC=O)CC1CCCCN1
InChIInChI=1S/C13H23F2NO2/c1-13(14,15)11(10-18-8-4-7-17)9-12-5-2-3-6-16-12/h7,11-12,16H,2-6,8-10H2,1H3
InChIKeyWWKFYYBEYXDPJQ-UHFFFAOYSA-N
MW263.33 g/mol
LogP2.40
Rot. Bonds8

About 3-[3,3-difluoro-2-(piperidin-2-ylmethyl)butoxy]propanal

3-[3,3-difluoro-2-(piperidin-2-ylmethyl)butoxy]propanal (PubChem CID 146517460) has the molecular formula C13H23F2NO2 and a molecular weight of 263.33 g/mol. Its IUPAC name is 3-[3,3-difluoro-2-(piperidin-2-ylmethyl)butoxy]propanal.

Molecular Properties

Compound Name3-[3,3-difluoro-2-(piperidin-2-ylmethyl)butoxy]propanal
PubChem CID146517460
Molecular FormulaC13H23F2NO2
Molecular Weight263.33 g/mol
Exact Mass263.17
IUPAC Name3-[3,3-difluoro-2-(piperidin-2-ylmethyl)butoxy]propanal
SMILESCC(F)(F)C(COCCC=O)CC1CCCCN1
InChIInChI=1S/C13H23F2NO2/c1-13(14,15)11(10-18-8-4-7-17)9-12-5-2-3-6-16-12/h7,11-12,16H,2-6,8-10H2,1H3
InChIKeyWWKFYYBEYXDPJQ-UHFFFAOYSA-N
XLogP2.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3,3-difluoro-2-(piperidin-2-ylmethyl)butoxy]propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3,3-difluoro-2-(piperidin-2-ylmethyl)butoxy]propanal?
The IUPAC name of 3-[3,3-difluoro-2-(piperidin-2-ylmethyl)butoxy]propanal (CID 146517460) is 3-[3,3-difluoro-2-(piperidin-2-ylmethyl)butoxy]propanal.
What is the SMILES notation for 3-[3,3-difluoro-2-(piperidin-2-ylmethyl)butoxy]propanal?
The canonical SMILES for 3-[3,3-difluoro-2-(piperidin-2-ylmethyl)butoxy]propanal is CC(F)(F)C(COCCC=O)CC1CCCCN1.
What is the InChIKey of 3-[3,3-difluoro-2-(piperidin-2-ylmethyl)butoxy]propanal?
The InChIKey is WWKFYYBEYXDPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO2/c1-13(14,15)11(10-18-8-4-7-17)9-12-5-2-3-6-16-12/h7,11-12,16H,2-6,8-10H2,1H3.
What are the key properties of 3-[3,3-difluoro-2-(piperidin-2-ylmethyl)butoxy]propanal?
3-[3,3-difluoro-2-(piperidin-2-ylmethyl)butoxy]propanal has a molecular weight of 263.33 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-difluoro-2-(piperidin-2-ylmethyl)butoxy]propanal is sourced from PubChem (CID 146517460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).