ethyl 3,5,5,6,6,6-hexafluoro-4-iminohexanoate

C8H9F6NO2 — CID 54195523

IUPACethyl 3,5,5,6,6,6-hexafluoro-4-iminohexanoate
SMILES[H]/N=C(\C(F)CC(=O)OCC)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F6NO2/c1-2-17-5(16)3-4(9)6(15)7(10,11)8(12,13)14/h4,15H,2-3H2,1H3/b15-6+
InChIKeyPLNOAPFKQJFZHP-GIDUJCDVSA-N
MW265.15 g/mol
LogP2.50
Rot. Bonds5

About ethyl 3,5,5,6,6,6-hexafluoro-4-iminohexanoate

ethyl 3,5,5,6,6,6-hexafluoro-4-iminohexanoate (PubChem CID 54195523) has the molecular formula C8H9F6NO2 and a molecular weight of 265.15 g/mol. Its IUPAC name is ethyl 3,5,5,6,6,6-hexafluoro-4-iminohexanoate.

Molecular Properties

Compound Nameethyl 3,5,5,6,6,6-hexafluoro-4-iminohexanoate
PubChem CID54195523
Molecular FormulaC8H9F6NO2
Molecular Weight265.15 g/mol
Exact Mass265.05
IUPAC Nameethyl 3,5,5,6,6,6-hexafluoro-4-iminohexanoate
SMILES[H]/N=C(\C(F)CC(=O)OCC)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F6NO2/c1-2-17-5(16)3-4(9)6(15)7(10,11)8(12,13)14/h4,15H,2-3H2,1H3/b15-6+
InChIKeyPLNOAPFKQJFZHP-GIDUJCDVSA-N
XLogP2.50
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 52.50
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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Related Compounds

4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononyl 3-iminobutanoate
CID 53855631
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl 3-iminobutanoate
CID 54000542
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl 3-iminobutanoate
CID 54069056
Ethyl 2,4,4,5,5,5-hexafluoro-3-iminopentanoate
CID 54088996
Ethyl 5,5,5-trifluoro-4-iminopentanoate
CID 54090613
3,3,4,4,5,5,6,6,6-Nonafluorohexyl 3-iminobutanoate
CID 54130417
5,5,6,6,6-Pentafluorohexyl 3-iminobutanoate
CID 54307503
Ethyl 5,5,6,6,6-pentafluoro-4-iminohexanoate
CID 54353757
Ethyl 4,4,5,5,5-pentafluoro-3-iminopentanoate
CID 54382783
Ethyl 6,6,6-trifluoro-3-iminohexanoate
CID 91244800
Methyl 6-fluoro-2-iminohexanoate
CID 132059675
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-iminopentanoate
CID 174747248

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5,5,6,6,6-hexafluoro-4-iminohexanoate?
The IUPAC name of ethyl 3,5,5,6,6,6-hexafluoro-4-iminohexanoate (CID 54195523) is ethyl 3,5,5,6,6,6-hexafluoro-4-iminohexanoate.
What is the SMILES notation for ethyl 3,5,5,6,6,6-hexafluoro-4-iminohexanoate?
The canonical SMILES for ethyl 3,5,5,6,6,6-hexafluoro-4-iminohexanoate is [H]/N=C(\C(F)CC(=O)OCC)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 3,5,5,6,6,6-hexafluoro-4-iminohexanoate?
The InChIKey is PLNOAPFKQJFZHP-GIDUJCDVSA-N. The full InChI is InChI=1S/C8H9F6NO2/c1-2-17-5(16)3-4(9)6(15)7(10,11)8(12,13)14/h4,15H,2-3H2,1H3/b15-6+.
What are the key properties of ethyl 3,5,5,6,6,6-hexafluoro-4-iminohexanoate?
ethyl 3,5,5,6,6,6-hexafluoro-4-iminohexanoate has a molecular weight of 265.15 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5,5,6,6,6-hexafluoro-4-iminohexanoate is sourced from PubChem (CID 54195523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).