8-pyrrolidin-1-yloctyl 2,2-difluoropropanoate

C15H27F2NO2 — CID 58341570

IUPAC8-pyrrolidin-1-yloctyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCCCCCCCCN1CCCC1
InChIInChI=1S/C15H27F2NO2/c1-15(16,17)14(19)20-13-9-5-3-2-4-6-10-18-11-7-8-12-18/h2-13H2,1H3
InChIKeyIDLGWNZNQMCSGN-UHFFFAOYSA-N
MW291.38 g/mol
LogP3.62
Rot. Bonds10

About 8-pyrrolidin-1-yloctyl 2,2-difluoropropanoate

8-pyrrolidin-1-yloctyl 2,2-difluoropropanoate (PubChem CID 58341570) has the molecular formula C15H27F2NO2 and a molecular weight of 291.38 g/mol. Its IUPAC name is 8-pyrrolidin-1-yloctyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name8-pyrrolidin-1-yloctyl 2,2-difluoropropanoate
PubChem CID58341570
Molecular FormulaC15H27F2NO2
Molecular Weight291.38 g/mol
Exact Mass291.20
IUPAC Name8-pyrrolidin-1-yloctyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCCCCCCCCN1CCCC1
InChIInChI=1S/C15H27F2NO2/c1-15(16,17)14(19)20-13-9-5-3-2-4-6-10-18-11-7-8-12-18/h2-13H2,1H3
InChIKeyIDLGWNZNQMCSGN-UHFFFAOYSA-N
XLogP3.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 8-pyrrolidin-1-yloctyl 2,2-difluoropropanoate?
The IUPAC name of 8-pyrrolidin-1-yloctyl 2,2-difluoropropanoate (CID 58341570) is 8-pyrrolidin-1-yloctyl 2,2-difluoropropanoate.
What is the SMILES notation for 8-pyrrolidin-1-yloctyl 2,2-difluoropropanoate?
The canonical SMILES for 8-pyrrolidin-1-yloctyl 2,2-difluoropropanoate is CC(F)(F)C(=O)OCCCCCCCCN1CCCC1.
What is the InChIKey of 8-pyrrolidin-1-yloctyl 2,2-difluoropropanoate?
The InChIKey is IDLGWNZNQMCSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F2NO2/c1-15(16,17)14(19)20-13-9-5-3-2-4-6-10-18-11-7-8-12-18/h2-13H2,1H3.
What are the key properties of 8-pyrrolidin-1-yloctyl 2,2-difluoropropanoate?
8-pyrrolidin-1-yloctyl 2,2-difluoropropanoate has a molecular weight of 291.38 g/mol, XLogP of 3.62, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pyrrolidin-1-yloctyl 2,2-difluoropropanoate is sourced from PubChem (CID 58341570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).