4-(5,5-difluoropentyl)-2-methylpiperidine-2-carboxylic acid

C12H21F2NO2 — CID 69476522

IUPAC4-(5,5-difluoropentyl)-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CC(CCCCC(F)F)CCN1
InChIInChI=1S/C12H21F2NO2/c1-12(11(16)17)8-9(6-7-15-12)4-2-3-5-10(13)14/h9-10,15H,2-8H2,1H3,(H,16,17)
InChIKeyAVGLXZVRKKTFEL-UHFFFAOYSA-N
MW249.30 g/mol
LogP2.65
Rot. Bonds6

About 4-(5,5-difluoropentyl)-2-methylpiperidine-2-carboxylic acid

4-(5,5-difluoropentyl)-2-methylpiperidine-2-carboxylic acid (PubChem CID 69476522) has the molecular formula C12H21F2NO2 and a molecular weight of 249.30 g/mol. Its IUPAC name is 4-(5,5-difluoropentyl)-2-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(5,5-difluoropentyl)-2-methylpiperidine-2-carboxylic acid
PubChem CID69476522
Molecular FormulaC12H21F2NO2
Molecular Weight249.30 g/mol
Exact Mass249.15
IUPAC Name4-(5,5-difluoropentyl)-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CC(CCCCC(F)F)CCN1
InChIInChI=1S/C12H21F2NO2/c1-12(11(16)17)8-9(6-7-15-12)4-2-3-5-10(13)14/h9-10,15H,2-8H2,1H3,(H,16,17)
InChIKeyAVGLXZVRKKTFEL-UHFFFAOYSA-N
XLogP2.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5,5-difluoropentyl)-2-methylpiperidine-2-carboxylic acid?
The IUPAC name of 4-(5,5-difluoropentyl)-2-methylpiperidine-2-carboxylic acid (CID 69476522) is 4-(5,5-difluoropentyl)-2-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 4-(5,5-difluoropentyl)-2-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 4-(5,5-difluoropentyl)-2-methylpiperidine-2-carboxylic acid is CC1(C(=O)O)CC(CCCCC(F)F)CCN1.
What is the InChIKey of 4-(5,5-difluoropentyl)-2-methylpiperidine-2-carboxylic acid?
The InChIKey is AVGLXZVRKKTFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO2/c1-12(11(16)17)8-9(6-7-15-12)4-2-3-5-10(13)14/h9-10,15H,2-8H2,1H3,(H,16,17).
What are the key properties of 4-(5,5-difluoropentyl)-2-methylpiperidine-2-carboxylic acid?
4-(5,5-difluoropentyl)-2-methylpiperidine-2-carboxylic acid has a molecular weight of 249.30 g/mol, XLogP of 2.65, 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)-2-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 69476522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).