4-[3-(2,2-difluoroethoxy)propanoyl]-1H-pyrrole-2-carboxylic acid

C10H11F2NO4 — CID 103206539

IUPAC4-[3-(2,2-difluoroethoxy)propanoyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(CCOCC(F)F)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C10H11F2NO4/c11-9(12)5-17-2-1-8(14)6-3-7(10(15)16)13-4-6/h3-4,9,13H,1-2,5H2,(H,15,16)
InChIKeyPCSPIZMKWDVCJE-UHFFFAOYSA-N
MW247.20 g/mol
LogP1.57
Rot. Bonds7

About 4-[3-(2,2-difluoroethoxy)propanoyl]-1H-pyrrole-2-carboxylic acid

4-[3-(2,2-difluoroethoxy)propanoyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 103206539) has the molecular formula C10H11F2NO4 and a molecular weight of 247.20 g/mol. Its IUPAC name is 4-[3-(2,2-difluoroethoxy)propanoyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2,2-difluoroethoxy)propanoyl]-1H-pyrrole-2-carboxylic acid
PubChem CID103206539
Molecular FormulaC10H11F2NO4
Molecular Weight247.20 g/mol
Exact Mass247.07
IUPAC Name4-[3-(2,2-difluoroethoxy)propanoyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(CCOCC(F)F)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C10H11F2NO4/c11-9(12)5-17-2-1-8(14)6-3-7(10(15)16)13-4-6/h3-4,9,13H,1-2,5H2,(H,15,16)
InChIKeyPCSPIZMKWDVCJE-UHFFFAOYSA-N
XLogP1.57
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 51.57
H-Bond Donors ≤ 52
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 4-[3-(2,2-difluoroethoxy)propanoyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[3-(2,2-difluoroethoxy)propanoyl]-1H-pyrrole-2-carboxylic acid (CID 103206539) is 4-[3-(2,2-difluoroethoxy)propanoyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[3-(2,2-difluoroethoxy)propanoyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[3-(2,2-difluoroethoxy)propanoyl]-1H-pyrrole-2-carboxylic acid is O=C(CCOCC(F)F)c1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-[3-(2,2-difluoroethoxy)propanoyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is PCSPIZMKWDVCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO4/c11-9(12)5-17-2-1-8(14)6-3-7(10(15)16)13-4-6/h3-4,9,13H,1-2,5H2,(H,15,16).
What are the key properties of 4-[3-(2,2-difluoroethoxy)propanoyl]-1H-pyrrole-2-carboxylic acid?
4-[3-(2,2-difluoroethoxy)propanoyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 247.20 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2-difluoroethoxy)propanoyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 103206539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).