2,2-difluoro-2-pyrrolidin-1-ylacetic acid

C6H9F2NO2 — CID 67768071

IUPAC2,2-difluoro-2-pyrrolidin-1-ylacetic acid
SMILESO=C(O)C(F)(F)N1CCCC1
InChIInChI=1S/C6H9F2NO2/c7-6(8,5(10)11)9-3-1-2-4-9/h1-4H2,(H,10,11)
InChIKeyMKUUXNCGSYOIEW-UHFFFAOYSA-N
MW165.14 g/mol
LogP0.76
Rot. Bonds2

About 2,2-difluoro-2-pyrrolidin-1-ylacetic acid

2,2-difluoro-2-pyrrolidin-1-ylacetic acid (PubChem CID 67768071) has the molecular formula C6H9F2NO2 and a molecular weight of 165.14 g/mol. Its IUPAC name is 2,2-difluoro-2-pyrrolidin-1-ylacetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-pyrrolidin-1-ylacetic acid
PubChem CID67768071
Molecular FormulaC6H9F2NO2
Molecular Weight165.14 g/mol
Exact Mass165.06
IUPAC Name2,2-difluoro-2-pyrrolidin-1-ylacetic acid
SMILESO=C(O)C(F)(F)N1CCCC1
InChIInChI=1S/C6H9F2NO2/c7-6(8,5(10)11)9-3-1-2-4-9/h1-4H2,(H,10,11)
InChIKeyMKUUXNCGSYOIEW-UHFFFAOYSA-N
XLogP0.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.14
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-pyrrolidin-1-ylacetic acid?
The IUPAC name of 2,2-difluoro-2-pyrrolidin-1-ylacetic acid (CID 67768071) is 2,2-difluoro-2-pyrrolidin-1-ylacetic acid.
What is the SMILES notation for 2,2-difluoro-2-pyrrolidin-1-ylacetic acid?
The canonical SMILES for 2,2-difluoro-2-pyrrolidin-1-ylacetic acid is O=C(O)C(F)(F)N1CCCC1.
What is the InChIKey of 2,2-difluoro-2-pyrrolidin-1-ylacetic acid?
The InChIKey is MKUUXNCGSYOIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO2/c7-6(8,5(10)11)9-3-1-2-4-9/h1-4H2,(H,10,11).
What are the key properties of 2,2-difluoro-2-pyrrolidin-1-ylacetic acid?
2,2-difluoro-2-pyrrolidin-1-ylacetic acid has a molecular weight of 165.14 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-pyrrolidin-1-ylacetic acid is sourced from PubChem (CID 67768071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).