2-oxo-2-[2-(3,4,4-trifluorobut-3-enyl)pyrrol-2-yl]acetic acid

C10H8F3NO3 — CID 57199853

IUPAC2-oxo-2-[2-(3,4,4-trifluorobut-3-enyl)pyrrol-2-yl]acetic acid
SMILESO=C(O)C(=O)C1(CCC(F)=C(F)F)C=CC=N1
InChIInChI=1S/C10H8F3NO3/c11-6(8(12)13)2-4-10(3-1-5-14-10)7(15)9(16)17/h1,3,5H,2,4H2,(H,16,17)
InChIKeyKNFKVSHZZMLMPD-UHFFFAOYSA-N
MW247.17 g/mol
LogP1.88
Rot. Bonds5

About 2-oxo-2-[2-(3,4,4-trifluorobut-3-enyl)pyrrol-2-yl]acetic acid

2-oxo-2-[2-(3,4,4-trifluorobut-3-enyl)pyrrol-2-yl]acetic acid (PubChem CID 57199853) has the molecular formula C10H8F3NO3 and a molecular weight of 247.17 g/mol. Its IUPAC name is 2-oxo-2-[2-(3,4,4-trifluorobut-3-enyl)pyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-oxo-2-[2-(3,4,4-trifluorobut-3-enyl)pyrrol-2-yl]acetic acid
PubChem CID57199853
Molecular FormulaC10H8F3NO3
Molecular Weight247.17 g/mol
Exact Mass247.05
IUPAC Name2-oxo-2-[2-(3,4,4-trifluorobut-3-enyl)pyrrol-2-yl]acetic acid
SMILESO=C(O)C(=O)C1(CCC(F)=C(F)F)C=CC=N1
InChIInChI=1S/C10H8F3NO3/c11-6(8(12)13)2-4-10(3-1-5-14-10)7(15)9(16)17/h1,3,5H,2,4H2,(H,16,17)
InChIKeyKNFKVSHZZMLMPD-UHFFFAOYSA-N
XLogP1.88
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[2-(3,4,4-trifluorobut-3-enyl)pyrrol-2-yl]acetic acid?
The IUPAC name of 2-oxo-2-[2-(3,4,4-trifluorobut-3-enyl)pyrrol-2-yl]acetic acid (CID 57199853) is 2-oxo-2-[2-(3,4,4-trifluorobut-3-enyl)pyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-oxo-2-[2-(3,4,4-trifluorobut-3-enyl)pyrrol-2-yl]acetic acid?
The canonical SMILES for 2-oxo-2-[2-(3,4,4-trifluorobut-3-enyl)pyrrol-2-yl]acetic acid is O=C(O)C(=O)C1(CCC(F)=C(F)F)C=CC=N1.
What is the InChIKey of 2-oxo-2-[2-(3,4,4-trifluorobut-3-enyl)pyrrol-2-yl]acetic acid?
The InChIKey is KNFKVSHZZMLMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3/c11-6(8(12)13)2-4-10(3-1-5-14-10)7(15)9(16)17/h1,3,5H,2,4H2,(H,16,17).
What are the key properties of 2-oxo-2-[2-(3,4,4-trifluorobut-3-enyl)pyrrol-2-yl]acetic acid?
2-oxo-2-[2-(3,4,4-trifluorobut-3-enyl)pyrrol-2-yl]acetic acid has a molecular weight of 247.17 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[2-(3,4,4-trifluorobut-3-enyl)pyrrol-2-yl]acetic acid is sourced from PubChem (CID 57199853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).