4-(5,5-difluoropentyl)piperidine-1,2-dicarboxylic acid

C12H19F2NO4 — CID 21076063

IUPAC4-(5,5-difluoropentyl)piperidine-1,2-dicarboxylic acid
SMILESO=C(O)C1CC(CCCCC(F)F)CCN1C(=O)O
InChIInChI=1S/C12H19F2NO4/c13-10(14)4-2-1-3-8-5-6-15(12(18)19)9(7-8)11(16)17/h8-10H,1-7H2,(H,16,17)(H,18,19)
InChIKeyJLMRKYYWPJCHJH-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.66
Rot. Bonds6

About 4-(5,5-difluoropentyl)piperidine-1,2-dicarboxylic acid

4-(5,5-difluoropentyl)piperidine-1,2-dicarboxylic acid (PubChem CID 21076063) has the molecular formula C12H19F2NO4 and a molecular weight of 279.28 g/mol. Its IUPAC name is 4-(5,5-difluoropentyl)piperidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4-(5,5-difluoropentyl)piperidine-1,2-dicarboxylic acid
PubChem CID21076063
Molecular FormulaC12H19F2NO4
Molecular Weight279.28 g/mol
Exact Mass279.13
IUPAC Name4-(5,5-difluoropentyl)piperidine-1,2-dicarboxylic acid
SMILESO=C(O)C1CC(CCCCC(F)F)CCN1C(=O)O
InChIInChI=1S/C12H19F2NO4/c13-10(14)4-2-1-3-8-5-6-15(12(18)19)9(7-8)11(16)17/h8-10H,1-7H2,(H,16,17)(H,18,19)
InChIKeyJLMRKYYWPJCHJH-UHFFFAOYSA-N
XLogP2.66
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(5,5-difluoropentyl)piperidine-1,2-dicarboxylic acid 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 4-(5,5-difluoropentyl)piperidine-1,2-dicarboxylic acid?
The IUPAC name of 4-(5,5-difluoropentyl)piperidine-1,2-dicarboxylic acid (CID 21076063) is 4-(5,5-difluoropentyl)piperidine-1,2-dicarboxylic acid.
What is the SMILES notation for 4-(5,5-difluoropentyl)piperidine-1,2-dicarboxylic acid?
The canonical SMILES for 4-(5,5-difluoropentyl)piperidine-1,2-dicarboxylic acid is O=C(O)C1CC(CCCCC(F)F)CCN1C(=O)O.
What is the InChIKey of 4-(5,5-difluoropentyl)piperidine-1,2-dicarboxylic acid?
The InChIKey is JLMRKYYWPJCHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO4/c13-10(14)4-2-1-3-8-5-6-15(12(18)19)9(7-8)11(16)17/h8-10H,1-7H2,(H,16,17)(H,18,19).
What are the key properties of 4-(5,5-difluoropentyl)piperidine-1,2-dicarboxylic acid?
4-(5,5-difluoropentyl)piperidine-1,2-dicarboxylic acid has a molecular weight of 279.28 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-difluoropentyl)piperidine-1,2-dicarboxylic acid is sourced from PubChem (CID 21076063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).