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

C15H15F4NO4 — CID 2245390

IUPAC2,2,3,3-tetrafluoropropyl 4-(4-acetylanilino)-4-oxobutanoate
SMILESCC(=O)c1ccc(NC(=O)CCC(=O)OCC(F)(F)C(F)F)cc1
InChIInChI=1S/C15H15F4NO4/c1-9(21)10-2-4-11(5-3-10)20-12(22)6-7-13(23)24-8-15(18,19)14(16)17/h2-5,14H,6-8H2,1H3,(H,20,22)
InChIKeyFFLUORBXUQMRBV-UHFFFAOYSA-N
MW349.28 g/mol
LogP3.05
Rot. Bonds8

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

2,2,3,3-tetrafluoropropyl 4-(4-acetylanilino)-4-oxobutanoate (PubChem CID 2245390) has the molecular formula C15H15F4NO4 and a molecular weight of 349.28 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 4-(4-acetylanilino)-4-oxobutanoate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 4-(4-acetylanilino)-4-oxobutanoate
PubChem CID2245390
Molecular FormulaC15H15F4NO4
Molecular Weight349.28 g/mol
Exact Mass349.09
IUPAC Name2,2,3,3-tetrafluoropropyl 4-(4-acetylanilino)-4-oxobutanoate
SMILESCC(=O)c1ccc(NC(=O)CCC(=O)OCC(F)(F)C(F)F)cc1
InChIInChI=1S/C15H15F4NO4/c1-9(21)10-2-4-11(5-3-10)20-12(22)6-7-13(23)24-8-15(18,19)14(16)17/h2-5,14H,6-8H2,1H3,(H,20,22)
InChIKeyFFLUORBXUQMRBV-UHFFFAOYSA-N
XLogP3.05
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-acetylanilino)-4-oxobutanoate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 4-(4-acetylanilino)-4-oxobutanoate (CID 2245390) is 2,2,3,3-tetrafluoropropyl 4-(4-acetylanilino)-4-oxobutanoate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 4-(4-acetylanilino)-4-oxobutanoate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 4-(4-acetylanilino)-4-oxobutanoate is CC(=O)c1ccc(NC(=O)CCC(=O)OCC(F)(F)C(F)F)cc1.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 4-(4-acetylanilino)-4-oxobutanoate?
The InChIKey is FFLUORBXUQMRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F4NO4/c1-9(21)10-2-4-11(5-3-10)20-12(22)6-7-13(23)24-8-15(18,19)14(16)17/h2-5,14H,6-8H2,1H3,(H,20,22).
What are the key properties of 2,2,3,3-tetrafluoropropyl 4-(4-acetylanilino)-4-oxobutanoate?
2,2,3,3-tetrafluoropropyl 4-(4-acetylanilino)-4-oxobutanoate has a molecular weight of 349.28 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl 4-(4-acetylanilino)-4-oxobutanoate is sourced from PubChem (CID 2245390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).