4,4,4-trifluorobut-2-ynyl 2-(2,5-dihydropyrrol-1-yl)-2-oxoacetate

C10H8F3NO3 — CID 139567701

IUPAC4,4,4-trifluorobut-2-ynyl 2-(2,5-dihydropyrrol-1-yl)-2-oxoacetate
SMILESO=C(OCC#CC(F)(F)F)C(=O)N1CC=CC1
InChIInChI=1S/C10H8F3NO3/c11-10(12,13)4-3-7-17-9(16)8(15)14-5-1-2-6-14/h1-2H,5-7H2
InChIKeyMOYPVNRQZXFRIV-UHFFFAOYSA-N
MW247.17 g/mol
LogP0.49
Rot. Bonds1

About 4,4,4-trifluorobut-2-ynyl 2-(2,5-dihydropyrrol-1-yl)-2-oxoacetate

4,4,4-trifluorobut-2-ynyl 2-(2,5-dihydropyrrol-1-yl)-2-oxoacetate (PubChem CID 139567701) has the molecular formula C10H8F3NO3 and a molecular weight of 247.17 g/mol. Its IUPAC name is 4,4,4-trifluorobut-2-ynyl 2-(2,5-dihydropyrrol-1-yl)-2-oxoacetate.

Molecular Properties

Compound Name4,4,4-trifluorobut-2-ynyl 2-(2,5-dihydropyrrol-1-yl)-2-oxoacetate
PubChem CID139567701
Molecular FormulaC10H8F3NO3
Molecular Weight247.17 g/mol
Exact Mass247.05
IUPAC Name4,4,4-trifluorobut-2-ynyl 2-(2,5-dihydropyrrol-1-yl)-2-oxoacetate
SMILESO=C(OCC#CC(F)(F)F)C(=O)N1CC=CC1
InChIInChI=1S/C10H8F3NO3/c11-10(12,13)4-3-7-17-9(16)8(15)14-5-1-2-6-14/h1-2H,5-7H2
InChIKeyMOYPVNRQZXFRIV-UHFFFAOYSA-N
XLogP0.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 50.49
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobut-2-ynyl 2-(2,5-dihydropyrrol-1-yl)-2-oxoacetate?
The IUPAC name of 4,4,4-trifluorobut-2-ynyl 2-(2,5-dihydropyrrol-1-yl)-2-oxoacetate (CID 139567701) is 4,4,4-trifluorobut-2-ynyl 2-(2,5-dihydropyrrol-1-yl)-2-oxoacetate.
What is the SMILES notation for 4,4,4-trifluorobut-2-ynyl 2-(2,5-dihydropyrrol-1-yl)-2-oxoacetate?
The canonical SMILES for 4,4,4-trifluorobut-2-ynyl 2-(2,5-dihydropyrrol-1-yl)-2-oxoacetate is O=C(OCC#CC(F)(F)F)C(=O)N1CC=CC1.
What is the InChIKey of 4,4,4-trifluorobut-2-ynyl 2-(2,5-dihydropyrrol-1-yl)-2-oxoacetate?
The InChIKey is MOYPVNRQZXFRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3/c11-10(12,13)4-3-7-17-9(16)8(15)14-5-1-2-6-14/h1-2H,5-7H2.
What are the key properties of 4,4,4-trifluorobut-2-ynyl 2-(2,5-dihydropyrrol-1-yl)-2-oxoacetate?
4,4,4-trifluorobut-2-ynyl 2-(2,5-dihydropyrrol-1-yl)-2-oxoacetate has a molecular weight of 247.17 g/mol, XLogP of 0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobut-2-ynyl 2-(2,5-dihydropyrrol-1-yl)-2-oxoacetate is sourced from PubChem (CID 139567701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).