ethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-5-fluoro-4,4-bis(fluoromethyl)-3-oxopentanoate

C16H15F3N2O4 — CID 70471013

IUPACethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-5-fluoro-4,4-bis(fluoromethyl)-3-oxopentanoate
SMILESCCOC(=O)C(=Cc1cccc2nonc12)C(=O)C(CF)(CF)CF
InChIInChI=1S/C16H15F3N2O4/c1-2-24-15(23)11(14(22)16(7-17,8-18)9-19)6-10-4-3-5-12-13(10)21-25-20-12/h3-6H,2,7-9H2,1H3
InChIKeyNXVUBVMLKZLHQA-UHFFFAOYSA-N
MW356.30 g/mol
LogP2.63
Rot. Bonds8

About ethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-5-fluoro-4,4-bis(fluoromethyl)-3-oxopentanoate

ethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-5-fluoro-4,4-bis(fluoromethyl)-3-oxopentanoate (PubChem CID 70471013) has the molecular formula C16H15F3N2O4 and a molecular weight of 356.30 g/mol. Its IUPAC name is ethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-5-fluoro-4,4-bis(fluoromethyl)-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-5-fluoro-4,4-bis(fluoromethyl)-3-oxopentanoate
PubChem CID70471013
Molecular FormulaC16H15F3N2O4
Molecular Weight356.30 g/mol
Exact Mass356.10
IUPAC Nameethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-5-fluoro-4,4-bis(fluoromethyl)-3-oxopentanoate
SMILESCCOC(=O)C(=Cc1cccc2nonc12)C(=O)C(CF)(CF)CF
InChIInChI=1S/C16H15F3N2O4/c1-2-24-15(23)11(14(22)16(7-17,8-18)9-19)6-10-4-3-5-12-13(10)21-25-20-12/h3-6H,2,7-9H2,1H3
InChIKeyNXVUBVMLKZLHQA-UHFFFAOYSA-N
XLogP2.63
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-5-fluoro-4,4-bis(fluoromethyl)-3-oxopentanoate?
The IUPAC name of ethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-5-fluoro-4,4-bis(fluoromethyl)-3-oxopentanoate (CID 70471013) is ethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-5-fluoro-4,4-bis(fluoromethyl)-3-oxopentanoate.
What is the SMILES notation for ethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-5-fluoro-4,4-bis(fluoromethyl)-3-oxopentanoate?
The canonical SMILES for ethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-5-fluoro-4,4-bis(fluoromethyl)-3-oxopentanoate is CCOC(=O)C(=Cc1cccc2nonc12)C(=O)C(CF)(CF)CF.
What is the InChIKey of ethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-5-fluoro-4,4-bis(fluoromethyl)-3-oxopentanoate?
The InChIKey is NXVUBVMLKZLHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O4/c1-2-24-15(23)11(14(22)16(7-17,8-18)9-19)6-10-4-3-5-12-13(10)21-25-20-12/h3-6H,2,7-9H2,1H3.
What are the key properties of ethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-5-fluoro-4,4-bis(fluoromethyl)-3-oxopentanoate?
ethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-5-fluoro-4,4-bis(fluoromethyl)-3-oxopentanoate has a molecular weight of 356.30 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-5-fluoro-4,4-bis(fluoromethyl)-3-oxopentanoate is sourced from PubChem (CID 70471013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).