2,2-difluoro-3-hydroxy-1-pyrrolidin-1-yloctan-1-one

C12H21F2NO2 — CID 86073349

IUPAC2,2-difluoro-3-hydroxy-1-pyrrolidin-1-yloctan-1-one
SMILESCCCCCC(O)C(F)(F)C(=O)N1CCCC1
InChIInChI=1S/C12H21F2NO2/c1-2-3-4-7-10(16)12(13,14)11(17)15-8-5-6-9-15/h10,16H,2-9H2,1H3
InChIKeyGFCRSXYXCFODBJ-UHFFFAOYSA-N
MW249.30 g/mol
LogP2.19
Rot. Bonds6

About 2,2-difluoro-3-hydroxy-1-pyrrolidin-1-yloctan-1-one

2,2-difluoro-3-hydroxy-1-pyrrolidin-1-yloctan-1-one (PubChem CID 86073349) has the molecular formula C12H21F2NO2 and a molecular weight of 249.30 g/mol. Its IUPAC name is 2,2-difluoro-3-hydroxy-1-pyrrolidin-1-yloctan-1-one.

Molecular Properties

Compound Name2,2-difluoro-3-hydroxy-1-pyrrolidin-1-yloctan-1-one
PubChem CID86073349
Molecular FormulaC12H21F2NO2
Molecular Weight249.30 g/mol
Exact Mass249.15
IUPAC Name2,2-difluoro-3-hydroxy-1-pyrrolidin-1-yloctan-1-one
SMILESCCCCCC(O)C(F)(F)C(=O)N1CCCC1
InChIInChI=1S/C12H21F2NO2/c1-2-3-4-7-10(16)12(13,14)11(17)15-8-5-6-9-15/h10,16H,2-9H2,1H3
InChIKeyGFCRSXYXCFODBJ-UHFFFAOYSA-N
XLogP2.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 52.19
H-Bond Donors ≤ 51
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 2,2-difluoro-3-hydroxy-1-pyrrolidin-1-yloctan-1-one?
The IUPAC name of 2,2-difluoro-3-hydroxy-1-pyrrolidin-1-yloctan-1-one (CID 86073349) is 2,2-difluoro-3-hydroxy-1-pyrrolidin-1-yloctan-1-one.
What is the SMILES notation for 2,2-difluoro-3-hydroxy-1-pyrrolidin-1-yloctan-1-one?
The canonical SMILES for 2,2-difluoro-3-hydroxy-1-pyrrolidin-1-yloctan-1-one is CCCCCC(O)C(F)(F)C(=O)N1CCCC1.
What is the InChIKey of 2,2-difluoro-3-hydroxy-1-pyrrolidin-1-yloctan-1-one?
The InChIKey is GFCRSXYXCFODBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO2/c1-2-3-4-7-10(16)12(13,14)11(17)15-8-5-6-9-15/h10,16H,2-9H2,1H3.
What are the key properties of 2,2-difluoro-3-hydroxy-1-pyrrolidin-1-yloctan-1-one?
2,2-difluoro-3-hydroxy-1-pyrrolidin-1-yloctan-1-one has a molecular weight of 249.30 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-hydroxy-1-pyrrolidin-1-yloctan-1-one is sourced from PubChem (CID 86073349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).