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

C14H15F4NO3 — CID 2832939

IUPAC2,2,3,3-tetrafluoropropyl 4-(4-methylanilino)-4-oxobutanoate
SMILESCc1ccc(NC(=O)CCC(=O)OCC(F)(F)C(F)F)cc1
InChIInChI=1S/C14H15F4NO3/c1-9-2-4-10(5-3-9)19-11(20)6-7-12(21)22-8-14(17,18)13(15)16/h2-5,13H,6-8H2,1H3,(H,19,20)
InChIKeyZVLVYXGEMNXQFZ-UHFFFAOYSA-N
MW321.27 g/mol
LogP3.16
Rot. Bonds7

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

2,2,3,3-tetrafluoropropyl 4-(4-methylanilino)-4-oxobutanoate (PubChem CID 2832939) has the molecular formula C14H15F4NO3 and a molecular weight of 321.27 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 4-(4-methylanilino)-4-oxobutanoate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 4-(4-methylanilino)-4-oxobutanoate
PubChem CID2832939
Molecular FormulaC14H15F4NO3
Molecular Weight321.27 g/mol
Exact Mass321.10
IUPAC Name2,2,3,3-tetrafluoropropyl 4-(4-methylanilino)-4-oxobutanoate
SMILESCc1ccc(NC(=O)CCC(=O)OCC(F)(F)C(F)F)cc1
InChIInChI=1S/C14H15F4NO3/c1-9-2-4-10(5-3-9)19-11(20)6-7-12(21)22-8-14(17,18)13(15)16/h2-5,13H,6-8H2,1H3,(H,19,20)
InChIKeyZVLVYXGEMNXQFZ-UHFFFAOYSA-N
XLogP3.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 53.16
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-(4-methylanilino)-4-oxobutanoate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 4-(4-methylanilino)-4-oxobutanoate (CID 2832939) is 2,2,3,3-tetrafluoropropyl 4-(4-methylanilino)-4-oxobutanoate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 4-(4-methylanilino)-4-oxobutanoate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 4-(4-methylanilino)-4-oxobutanoate is Cc1ccc(NC(=O)CCC(=O)OCC(F)(F)C(F)F)cc1.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 4-(4-methylanilino)-4-oxobutanoate?
The InChIKey is ZVLVYXGEMNXQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4NO3/c1-9-2-4-10(5-3-9)19-11(20)6-7-12(21)22-8-14(17,18)13(15)16/h2-5,13H,6-8H2,1H3,(H,19,20).
What are the key properties of 2,2,3,3-tetrafluoropropyl 4-(4-methylanilino)-4-oxobutanoate?
2,2,3,3-tetrafluoropropyl 4-(4-methylanilino)-4-oxobutanoate has a molecular weight of 321.27 g/mol, XLogP of 3.16, 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-(4-methylanilino)-4-oxobutanoate is sourced from PubChem (CID 2832939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).