5,5-difluoro-1-formylpiperidine-3-carboxylic acid

C7H9F2NO3 — CID 87928454

IUPAC5,5-difluoro-1-formylpiperidine-3-carboxylic acid
SMILESO=CN1CC(C(=O)O)CC(F)(F)C1
InChIInChI=1S/C7H9F2NO3/c8-7(9)1-5(6(12)13)2-10(3-7)4-11/h4-5H,1-3H2,(H,12,13)
InChIKeyKDGXXDRBDQWZKN-UHFFFAOYSA-N
MW193.15 g/mol
LogP0.18
Rot. Bonds2

About 5,5-difluoro-1-formylpiperidine-3-carboxylic acid

5,5-difluoro-1-formylpiperidine-3-carboxylic acid (PubChem CID 87928454) has the molecular formula C7H9F2NO3 and a molecular weight of 193.15 g/mol. Its IUPAC name is 5,5-difluoro-1-formylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name5,5-difluoro-1-formylpiperidine-3-carboxylic acid
PubChem CID87928454
Molecular FormulaC7H9F2NO3
Molecular Weight193.15 g/mol
Exact Mass193.06
IUPAC Name5,5-difluoro-1-formylpiperidine-3-carboxylic acid
SMILESO=CN1CC(C(=O)O)CC(F)(F)C1
InChIInChI=1S/C7H9F2NO3/c8-7(9)1-5(6(12)13)2-10(3-7)4-11/h4-5H,1-3H2,(H,12,13)
InChIKeyKDGXXDRBDQWZKN-UHFFFAOYSA-N
XLogP0.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.15
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-1-formylpiperidine-3-carboxylic acid?
The IUPAC name of 5,5-difluoro-1-formylpiperidine-3-carboxylic acid (CID 87928454) is 5,5-difluoro-1-formylpiperidine-3-carboxylic acid.
What is the SMILES notation for 5,5-difluoro-1-formylpiperidine-3-carboxylic acid?
The canonical SMILES for 5,5-difluoro-1-formylpiperidine-3-carboxylic acid is O=CN1CC(C(=O)O)CC(F)(F)C1.
What is the InChIKey of 5,5-difluoro-1-formylpiperidine-3-carboxylic acid?
The InChIKey is KDGXXDRBDQWZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2NO3/c8-7(9)1-5(6(12)13)2-10(3-7)4-11/h4-5H,1-3H2,(H,12,13).
What are the key properties of 5,5-difluoro-1-formylpiperidine-3-carboxylic acid?
5,5-difluoro-1-formylpiperidine-3-carboxylic acid has a molecular weight of 193.15 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-1-formylpiperidine-3-carboxylic acid is sourced from PubChem (CID 87928454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).