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

C13H12F5NO3 — CID 3941061

IUPAC2,2,3,3-tetrafluoropropyl 4-(2-fluoroanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)F)Nc1ccccc1F
InChIInChI=1S/C13H12F5NO3/c14-8-3-1-2-4-9(8)19-10(20)5-6-11(21)22-7-13(17,18)12(15)16/h1-4,12H,5-7H2,(H,19,20)
InChIKeyLVYLAIOKWMCGPE-UHFFFAOYSA-N
MW325.23 g/mol
LogP2.99
Rot. Bonds7

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

2,2,3,3-tetrafluoropropyl 4-(2-fluoroanilino)-4-oxobutanoate (PubChem CID 3941061) has the molecular formula C13H12F5NO3 and a molecular weight of 325.23 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 4-(2-fluoroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 4-(2-fluoroanilino)-4-oxobutanoate
PubChem CID3941061
Molecular FormulaC13H12F5NO3
Molecular Weight325.23 g/mol
Exact Mass325.07
IUPAC Name2,2,3,3-tetrafluoropropyl 4-(2-fluoroanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)F)Nc1ccccc1F
InChIInChI=1S/C13H12F5NO3/c14-8-3-1-2-4-9(8)19-10(20)5-6-11(21)22-7-13(17,18)12(15)16/h1-4,12H,5-7H2,(H,19,20)
InChIKeyLVYLAIOKWMCGPE-UHFFFAOYSA-N
XLogP2.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 52.99
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-fluoroanilino)-4-oxobutanoate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 4-(2-fluoroanilino)-4-oxobutanoate (CID 3941061) is 2,2,3,3-tetrafluoropropyl 4-(2-fluoroanilino)-4-oxobutanoate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 4-(2-fluoroanilino)-4-oxobutanoate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 4-(2-fluoroanilino)-4-oxobutanoate is O=C(CCC(=O)OCC(F)(F)C(F)F)Nc1ccccc1F.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 4-(2-fluoroanilino)-4-oxobutanoate?
The InChIKey is LVYLAIOKWMCGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F5NO3/c14-8-3-1-2-4-9(8)19-10(20)5-6-11(21)22-7-13(17,18)12(15)16/h1-4,12H,5-7H2,(H,19,20).
What are the key properties of 2,2,3,3-tetrafluoropropyl 4-(2-fluoroanilino)-4-oxobutanoate?
2,2,3,3-tetrafluoropropyl 4-(2-fluoroanilino)-4-oxobutanoate has a molecular weight of 325.23 g/mol, XLogP of 2.99, 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-fluoroanilino)-4-oxobutanoate is sourced from PubChem (CID 3941061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).