[(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-(2,5-dihydropyrrol-1-yl)-2-oxoacetate

C10H9F4NO3 — CID 139567584

IUPAC[(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-(2,5-dihydropyrrol-1-yl)-2-oxoacetate
SMILESO=C(OC/C=C(\F)C(F)(F)F)C(=O)N1CC=CC1
InChIInChI=1S/C10H9F4NO3/c11-7(10(12,13)14)3-6-18-9(17)8(16)15-4-1-2-5-15/h1-3H,4-6H2/b7-3-
InChIKeyMIYGRTVMLQMFQX-CLTKARDFSA-N
MW267.18 g/mol
LogP1.34
Rot. Bonds2

About [(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-(2,5-dihydropyrrol-1-yl)-2-oxoacetate

[(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-(2,5-dihydropyrrol-1-yl)-2-oxoacetate (PubChem CID 139567584) has the molecular formula C10H9F4NO3 and a molecular weight of 267.18 g/mol. Its IUPAC name is [(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-(2,5-dihydropyrrol-1-yl)-2-oxoacetate.

Molecular Properties

Compound Name[(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-(2,5-dihydropyrrol-1-yl)-2-oxoacetate
PubChem CID139567584
Molecular FormulaC10H9F4NO3
Molecular Weight267.18 g/mol
Exact Mass267.05
IUPAC Name[(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-(2,5-dihydropyrrol-1-yl)-2-oxoacetate
SMILESO=C(OC/C=C(\F)C(F)(F)F)C(=O)N1CC=CC1
InChIInChI=1S/C10H9F4NO3/c11-7(10(12,13)14)3-6-18-9(17)8(16)15-4-1-2-5-15/h1-3H,4-6H2/b7-3-
InChIKeyMIYGRTVMLQMFQX-CLTKARDFSA-N
XLogP1.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.18
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-(2,5-dihydropyrrol-1-yl)-2-oxoacetate?
The IUPAC name of [(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-(2,5-dihydropyrrol-1-yl)-2-oxoacetate (CID 139567584) is [(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-(2,5-dihydropyrrol-1-yl)-2-oxoacetate.
What is the SMILES notation for [(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-(2,5-dihydropyrrol-1-yl)-2-oxoacetate?
The canonical SMILES for [(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-(2,5-dihydropyrrol-1-yl)-2-oxoacetate is O=C(OC/C=C(\F)C(F)(F)F)C(=O)N1CC=CC1.
What is the InChIKey of [(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-(2,5-dihydropyrrol-1-yl)-2-oxoacetate?
The InChIKey is MIYGRTVMLQMFQX-CLTKARDFSA-N. The full InChI is InChI=1S/C10H9F4NO3/c11-7(10(12,13)14)3-6-18-9(17)8(16)15-4-1-2-5-15/h1-3H,4-6H2/b7-3-.
What are the key properties of [(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-(2,5-dihydropyrrol-1-yl)-2-oxoacetate?
[(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-(2,5-dihydropyrrol-1-yl)-2-oxoacetate has a molecular weight of 267.18 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-(2,5-dihydropyrrol-1-yl)-2-oxoacetate is sourced from PubChem (CID 139567584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).