ethyl 2,4,4,5,5,5-hexafluoro-3-iminopentanoate

C7H7F6NO2 — CID 54088996

IUPACethyl 2,4,4,5,5,5-hexafluoro-3-iminopentanoate
SMILES[H]/N=C(\C(F)C(=O)OCC)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F6NO2/c1-2-16-5(15)3(8)4(14)6(9,10)7(11,12)13/h3,14H,2H2,1H3/b14-4+
InChIKeyMSNLRDSFSIZQCU-LNKIKWGQSA-N
MW251.13 g/mol
LogP2.10
Rot. Bonds4

About ethyl 2,4,4,5,5,5-hexafluoro-3-iminopentanoate

ethyl 2,4,4,5,5,5-hexafluoro-3-iminopentanoate (PubChem CID 54088996) has the molecular formula C7H7F6NO2 and a molecular weight of 251.13 g/mol. Its IUPAC name is ethyl 2,4,4,5,5,5-hexafluoro-3-iminopentanoate.

Molecular Properties

Compound Nameethyl 2,4,4,5,5,5-hexafluoro-3-iminopentanoate
PubChem CID54088996
Molecular FormulaC7H7F6NO2
Molecular Weight251.13 g/mol
Exact Mass251.04
IUPAC Nameethyl 2,4,4,5,5,5-hexafluoro-3-iminopentanoate
SMILES[H]/N=C(\C(F)C(=O)OCC)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F6NO2/c1-2-16-5(15)3(8)4(14)6(9,10)7(11,12)13/h3,14H,2H2,1H3/b14-4+
InChIKeyMSNLRDSFSIZQCU-LNKIKWGQSA-N
XLogP2.10
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.13
LogP ≤ 52.10
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 2,4,4,5,5,5-hexafluoro-3-iminopentanoate?
The IUPAC name of ethyl 2,4,4,5,5,5-hexafluoro-3-iminopentanoate (CID 54088996) is ethyl 2,4,4,5,5,5-hexafluoro-3-iminopentanoate.
What is the SMILES notation for ethyl 2,4,4,5,5,5-hexafluoro-3-iminopentanoate?
The canonical SMILES for ethyl 2,4,4,5,5,5-hexafluoro-3-iminopentanoate is [H]/N=C(\C(F)C(=O)OCC)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2,4,4,5,5,5-hexafluoro-3-iminopentanoate?
The InChIKey is MSNLRDSFSIZQCU-LNKIKWGQSA-N. The full InChI is InChI=1S/C7H7F6NO2/c1-2-16-5(15)3(8)4(14)6(9,10)7(11,12)13/h3,14H,2H2,1H3/b14-4+.
What are the key properties of ethyl 2,4,4,5,5,5-hexafluoro-3-iminopentanoate?
ethyl 2,4,4,5,5,5-hexafluoro-3-iminopentanoate has a molecular weight of 251.13 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4,4,5,5,5-hexafluoro-3-iminopentanoate is sourced from PubChem (CID 54088996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).