2-(difluoromethyl)-4-methylidenepiperidine-2,6-dicarboxylic acid

C9H11F2NO4 — CID 15713260

IUPAC2-(difluoromethyl)-4-methylidenepiperidine-2,6-dicarboxylic acid
SMILESC=C1CC(C(=O)O)NC(C(=O)O)(C(F)F)C1
InChIInChI=1S/C9H11F2NO4/c1-4-2-5(6(13)14)12-9(3-4,7(10)11)8(15)16/h5,7,12H,1-3H2,(H,13,14)(H,15,16)
InChIKeyVGWGANXWSVUUFE-UHFFFAOYSA-N
MW235.19 g/mol
LogP0.47
Rot. Bonds3

About 2-(difluoromethyl)-4-methylidenepiperidine-2,6-dicarboxylic acid

2-(difluoromethyl)-4-methylidenepiperidine-2,6-dicarboxylic acid (PubChem CID 15713260) has the molecular formula C9H11F2NO4 and a molecular weight of 235.19 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-methylidenepiperidine-2,6-dicarboxylic acid.

Molecular Properties

Compound Name2-(difluoromethyl)-4-methylidenepiperidine-2,6-dicarboxylic acid
PubChem CID15713260
Molecular FormulaC9H11F2NO4
Molecular Weight235.19 g/mol
Exact Mass235.07
IUPAC Name2-(difluoromethyl)-4-methylidenepiperidine-2,6-dicarboxylic acid
SMILESC=C1CC(C(=O)O)NC(C(=O)O)(C(F)F)C1
InChIInChI=1S/C9H11F2NO4/c1-4-2-5(6(13)14)12-9(3-4,7(10)11)8(15)16/h5,7,12H,1-3H2,(H,13,14)(H,15,16)
InChIKeyVGWGANXWSVUUFE-UHFFFAOYSA-N
XLogP0.47
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-(difluoromethyl)-4-methylidenepiperidine-2,6-dicarboxylic acid?
The IUPAC name of 2-(difluoromethyl)-4-methylidenepiperidine-2,6-dicarboxylic acid (CID 15713260) is 2-(difluoromethyl)-4-methylidenepiperidine-2,6-dicarboxylic acid.
What is the SMILES notation for 2-(difluoromethyl)-4-methylidenepiperidine-2,6-dicarboxylic acid?
The canonical SMILES for 2-(difluoromethyl)-4-methylidenepiperidine-2,6-dicarboxylic acid is C=C1CC(C(=O)O)NC(C(=O)O)(C(F)F)C1.
What is the InChIKey of 2-(difluoromethyl)-4-methylidenepiperidine-2,6-dicarboxylic acid?
The InChIKey is VGWGANXWSVUUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO4/c1-4-2-5(6(13)14)12-9(3-4,7(10)11)8(15)16/h5,7,12H,1-3H2,(H,13,14)(H,15,16).
What are the key properties of 2-(difluoromethyl)-4-methylidenepiperidine-2,6-dicarboxylic acid?
2-(difluoromethyl)-4-methylidenepiperidine-2,6-dicarboxylic acid has a molecular weight of 235.19 g/mol, XLogP of 0.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4-methylidenepiperidine-2,6-dicarboxylic acid is sourced from PubChem (CID 15713260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).