ethyl 4,4,5,5,5-pentafluoro-3-iminopentanoate

C7H8F5NO2 — CID 54382783

IUPACethyl 4,4,5,5,5-pentafluoro-3-iminopentanoate
SMILES[H]/N=C(\CC(=O)OCC)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H8F5NO2/c1-2-15-5(14)3-4(13)6(8,9)7(10,11)12/h13H,2-3H2,1H3/b13-4+
InChIKeyVBCSXZBWWIGGNQ-YIXHJXPBSA-N
MW233.14 g/mol
LogP2.16
Rot. Bonds4

About ethyl 4,4,5,5,5-pentafluoro-3-iminopentanoate

ethyl 4,4,5,5,5-pentafluoro-3-iminopentanoate (PubChem CID 54382783) has the molecular formula C7H8F5NO2 and a molecular weight of 233.14 g/mol. Its IUPAC name is ethyl 4,4,5,5,5-pentafluoro-3-iminopentanoate.

Molecular Properties

Compound Nameethyl 4,4,5,5,5-pentafluoro-3-iminopentanoate
PubChem CID54382783
Molecular FormulaC7H8F5NO2
Molecular Weight233.14 g/mol
Exact Mass233.05
IUPAC Nameethyl 4,4,5,5,5-pentafluoro-3-iminopentanoate
SMILES[H]/N=C(\CC(=O)OCC)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H8F5NO2/c1-2-15-5(14)3-4(13)6(8,9)7(10,11)12/h13H,2-3H2,1H3/b13-4+
InChIKeyVBCSXZBWWIGGNQ-YIXHJXPBSA-N
XLogP2.16
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.14
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,5,5,5-pentafluoro-3-iminopentanoate?
The IUPAC name of ethyl 4,4,5,5,5-pentafluoro-3-iminopentanoate (CID 54382783) is ethyl 4,4,5,5,5-pentafluoro-3-iminopentanoate.
What is the SMILES notation for ethyl 4,4,5,5,5-pentafluoro-3-iminopentanoate?
The canonical SMILES for ethyl 4,4,5,5,5-pentafluoro-3-iminopentanoate is [H]/N=C(\CC(=O)OCC)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 4,4,5,5,5-pentafluoro-3-iminopentanoate?
The InChIKey is VBCSXZBWWIGGNQ-YIXHJXPBSA-N. The full InChI is InChI=1S/C7H8F5NO2/c1-2-15-5(14)3-4(13)6(8,9)7(10,11)12/h13H,2-3H2,1H3/b13-4+.
What are the key properties of ethyl 4,4,5,5,5-pentafluoro-3-iminopentanoate?
ethyl 4,4,5,5,5-pentafluoro-3-iminopentanoate has a molecular weight of 233.14 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,5,5,5-pentafluoro-3-iminopentanoate is sourced from PubChem (CID 54382783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).