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

C15H17F4NO3 — CID 2166828

IUPAC2,2,3,3-tetrafluoropropyl 5-(4-methylanilino)-5-oxopentanoate
SMILESCc1ccc(NC(=O)CCCC(=O)OCC(F)(F)C(F)F)cc1
InChIInChI=1S/C15H17F4NO3/c1-10-5-7-11(8-6-10)20-12(21)3-2-4-13(22)23-9-15(18,19)14(16)17/h5-8,14H,2-4,9H2,1H3,(H,20,21)
InChIKeyYBHFADZYFOSAAO-UHFFFAOYSA-N
MW335.30 g/mol
LogP3.55
Rot. Bonds8

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

2,2,3,3-tetrafluoropropyl 5-(4-methylanilino)-5-oxopentanoate (PubChem CID 2166828) has the molecular formula C15H17F4NO3 and a molecular weight of 335.30 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 5-(4-methylanilino)-5-oxopentanoate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 5-(4-methylanilino)-5-oxopentanoate
PubChem CID2166828
Molecular FormulaC15H17F4NO3
Molecular Weight335.30 g/mol
Exact Mass335.11
IUPAC Name2,2,3,3-tetrafluoropropyl 5-(4-methylanilino)-5-oxopentanoate
SMILESCc1ccc(NC(=O)CCCC(=O)OCC(F)(F)C(F)F)cc1
InChIInChI=1S/C15H17F4NO3/c1-10-5-7-11(8-6-10)20-12(21)3-2-4-13(22)23-9-15(18,19)14(16)17/h5-8,14H,2-4,9H2,1H3,(H,20,21)
InChIKeyYBHFADZYFOSAAO-UHFFFAOYSA-N
XLogP3.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,3,3-tetrafluoropropyl 5-(4-methylanilino)-5-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl 5-(4-methylanilino)-5-oxopentanoate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 5-(4-methylanilino)-5-oxopentanoate (CID 2166828) is 2,2,3,3-tetrafluoropropyl 5-(4-methylanilino)-5-oxopentanoate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 5-(4-methylanilino)-5-oxopentanoate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 5-(4-methylanilino)-5-oxopentanoate is Cc1ccc(NC(=O)CCCC(=O)OCC(F)(F)C(F)F)cc1.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 5-(4-methylanilino)-5-oxopentanoate?
The InChIKey is YBHFADZYFOSAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4NO3/c1-10-5-7-11(8-6-10)20-12(21)3-2-4-13(22)23-9-15(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-methylanilino)-5-oxopentanoate?
2,2,3,3-tetrafluoropropyl 5-(4-methylanilino)-5-oxopentanoate has a molecular weight of 335.30 g/mol, XLogP of 3.55, 8 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 5-(4-methylanilino)-5-oxopentanoate is sourced from PubChem (CID 2166828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).