2,2,3,3-tetrafluoropropyl 4-(2,4-difluoroanilino)-4-oxobutanoate

C13H11F6NO3 — CID 582095

IUPAC2,2,3,3-tetrafluoropropyl 4-(2,4-difluoroanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)F)Nc1ccc(F)cc1F
InChIInChI=1S/C13H11F6NO3/c14-7-1-2-9(8(15)5-7)20-10(21)3-4-11(22)23-6-13(18,19)12(16)17/h1-2,5,12H,3-4,6H2,(H,20,21)
InChIKeyQWDTUVDZJZNRGJ-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.13
Rot. Bonds7

About 2,2,3,3-tetrafluoropropyl 4-(2,4-difluoroanilino)-4-oxobutanoate

2,2,3,3-tetrafluoropropyl 4-(2,4-difluoroanilino)-4-oxobutanoate (PubChem CID 582095) has the molecular formula C13H11F6NO3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 4-(2,4-difluoroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 4-(2,4-difluoroanilino)-4-oxobutanoate
PubChem CID582095
Molecular FormulaC13H11F6NO3
Molecular Weight343.22 g/mol
Exact Mass343.06
IUPAC Name2,2,3,3-tetrafluoropropyl 4-(2,4-difluoroanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)F)Nc1ccc(F)cc1F
InChIInChI=1S/C13H11F6NO3/c14-7-1-2-9(8(15)5-7)20-10(21)3-4-11(22)23-6-13(18,19)12(16)17/h1-2,5,12H,3-4,6H2,(H,20,21)
InChIKeyQWDTUVDZJZNRGJ-UHFFFAOYSA-N
XLogP3.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl 4-(2,4-difluoroanilino)-4-oxobutanoate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 4-(2,4-difluoroanilino)-4-oxobutanoate (CID 582095) is 2,2,3,3-tetrafluoropropyl 4-(2,4-difluoroanilino)-4-oxobutanoate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 4-(2,4-difluoroanilino)-4-oxobutanoate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 4-(2,4-difluoroanilino)-4-oxobutanoate is O=C(CCC(=O)OCC(F)(F)C(F)F)Nc1ccc(F)cc1F.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 4-(2,4-difluoroanilino)-4-oxobutanoate?
The InChIKey is QWDTUVDZJZNRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F6NO3/c14-7-1-2-9(8(15)5-7)20-10(21)3-4-11(22)23-6-13(18,19)12(16)17/h1-2,5,12H,3-4,6H2,(H,20,21).
What are the key properties of 2,2,3,3-tetrafluoropropyl 4-(2,4-difluoroanilino)-4-oxobutanoate?
2,2,3,3-tetrafluoropropyl 4-(2,4-difluoroanilino)-4-oxobutanoate has a molecular weight of 343.22 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl 4-(2,4-difluoroanilino)-4-oxobutanoate is sourced from PubChem (CID 582095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).