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

C7H11F2NO2 — CID 91010840

IUPAC5,5-difluoro-1-methylpiperidine-3-carboxylic acid
SMILESCN1CC(C(=O)O)CC(F)(F)C1
InChIInChI=1S/C7H11F2NO2/c1-10-3-5(6(11)12)2-7(8,9)4-10/h5H,2-4H2,1H3,(H,11,12)
InChIKeyXSKCXNHFXDWWDL-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.66
Rot. Bonds1

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

5,5-difluoro-1-methylpiperidine-3-carboxylic acid (PubChem CID 91010840) has the molecular formula C7H11F2NO2 and a molecular weight of 179.17 g/mol. Its IUPAC name is 5,5-difluoro-1-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name5,5-difluoro-1-methylpiperidine-3-carboxylic acid
PubChem CID91010840
Molecular FormulaC7H11F2NO2
Molecular Weight179.17 g/mol
Exact Mass179.08
IUPAC Name5,5-difluoro-1-methylpiperidine-3-carboxylic acid
SMILESCN1CC(C(=O)O)CC(F)(F)C1
InChIInChI=1S/C7H11F2NO2/c1-10-3-5(6(11)12)2-7(8,9)4-10/h5H,2-4H2,1H3,(H,11,12)
InChIKeyXSKCXNHFXDWWDL-UHFFFAOYSA-N
XLogP0.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-1-methylpiperidine-3-carboxylic acid?
The IUPAC name of 5,5-difluoro-1-methylpiperidine-3-carboxylic acid (CID 91010840) is 5,5-difluoro-1-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 5,5-difluoro-1-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 5,5-difluoro-1-methylpiperidine-3-carboxylic acid is CN1CC(C(=O)O)CC(F)(F)C1.
What is the InChIKey of 5,5-difluoro-1-methylpiperidine-3-carboxylic acid?
The InChIKey is XSKCXNHFXDWWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO2/c1-10-3-5(6(11)12)2-7(8,9)4-10/h5H,2-4H2,1H3,(H,11,12).
What are the key properties of 5,5-difluoro-1-methylpiperidine-3-carboxylic acid?
5,5-difluoro-1-methylpiperidine-3-carboxylic acid has a molecular weight of 179.17 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-1-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 91010840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).