2,2,3,3-tetrafluoropropyl 5-(4-methoxyanilino)-5-oxopentanoate

C15H17F4NO4 — CID 2854256

IUPAC2,2,3,3-tetrafluoropropyl 5-(4-methoxyanilino)-5-oxopentanoate
SMILESCOc1ccc(NC(=O)CCCC(=O)OCC(F)(F)C(F)F)cc1
InChIInChI=1S/C15H17F4NO4/c1-23-11-7-5-10(6-8-11)20-12(21)3-2-4-13(22)24-9-15(18,19)14(16)17/h5-8,14H,2-4,9H2,1H3,(H,20,21)
InChIKeyLNSVNFAEXOYZDD-UHFFFAOYSA-N
MW351.30 g/mol
LogP3.25
Rot. Bonds9

About 2,2,3,3-tetrafluoropropyl 5-(4-methoxyanilino)-5-oxopentanoate

2,2,3,3-tetrafluoropropyl 5-(4-methoxyanilino)-5-oxopentanoate (PubChem CID 2854256) has the molecular formula C15H17F4NO4 and a molecular weight of 351.30 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 5-(4-methoxyanilino)-5-oxopentanoate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 5-(4-methoxyanilino)-5-oxopentanoate
PubChem CID2854256
Molecular FormulaC15H17F4NO4
Molecular Weight351.30 g/mol
Exact Mass351.11
IUPAC Name2,2,3,3-tetrafluoropropyl 5-(4-methoxyanilino)-5-oxopentanoate
SMILESCOc1ccc(NC(=O)CCCC(=O)OCC(F)(F)C(F)F)cc1
InChIInChI=1S/C15H17F4NO4/c1-23-11-7-5-10(6-8-11)20-12(21)3-2-4-13(22)24-9-15(18,19)14(16)17/h5-8,14H,2-4,9H2,1H3,(H,20,21)
InChIKeyLNSVNFAEXOYZDD-UHFFFAOYSA-N
XLogP3.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 53.25
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 5-(4-methoxyanilino)-5-oxopentanoate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 5-(4-methoxyanilino)-5-oxopentanoate (CID 2854256) is 2,2,3,3-tetrafluoropropyl 5-(4-methoxyanilino)-5-oxopentanoate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 5-(4-methoxyanilino)-5-oxopentanoate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 5-(4-methoxyanilino)-5-oxopentanoate is COc1ccc(NC(=O)CCCC(=O)OCC(F)(F)C(F)F)cc1.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 5-(4-methoxyanilino)-5-oxopentanoate?
The InChIKey is LNSVNFAEXOYZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4NO4/c1-23-11-7-5-10(6-8-11)20-12(21)3-2-4-13(22)24-9-15(18,19)14(16)17/h5-8,14H,2-4,9H2,1H3,(H,20,21).
What are the key properties of 2,2,3,3-tetrafluoropropyl 5-(4-methoxyanilino)-5-oxopentanoate?
2,2,3,3-tetrafluoropropyl 5-(4-methoxyanilino)-5-oxopentanoate has a molecular weight of 351.30 g/mol, XLogP of 3.25, 9 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 5-(4-methoxyanilino)-5-oxopentanoate is sourced from PubChem (CID 2854256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).