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

C8H8F7NO2 — CID 163323905

IUPACethyl 4,4,5,5,6,6,6-heptafluoro-3-iminohexanoate
SMILES[H]/N=C(\CC(=O)OCC)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H8F7NO2/c1-2-18-5(17)3-4(16)6(9,10)7(11,12)8(13,14)15/h16H,2-3H2,1H3/b16-4+
InChIKeyGHLBPDUJPZFWFV-AYSLTRBKSA-N
MW283.14 g/mol
LogP2.79
Rot. Bonds5

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

ethyl 4,4,5,5,6,6,6-heptafluoro-3-iminohexanoate (PubChem CID 163323905) has the molecular formula C8H8F7NO2 and a molecular weight of 283.14 g/mol. Its IUPAC name is ethyl 4,4,5,5,6,6,6-heptafluoro-3-iminohexanoate.

Molecular Properties

Compound Nameethyl 4,4,5,5,6,6,6-heptafluoro-3-iminohexanoate
PubChem CID163323905
Molecular FormulaC8H8F7NO2
Molecular Weight283.14 g/mol
Exact Mass283.04
IUPAC Nameethyl 4,4,5,5,6,6,6-heptafluoro-3-iminohexanoate
SMILES[H]/N=C(\CC(=O)OCC)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H8F7NO2/c1-2-18-5(17)3-4(16)6(9,10)7(11,12)8(13,14)15/h16H,2-3H2,1H3/b16-4+
InChIKeyGHLBPDUJPZFWFV-AYSLTRBKSA-N
XLogP2.79
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.14
LogP ≤ 52.79
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 4,4,5,5,6,6,6-heptafluoro-3-iminohexanoate?
The IUPAC name of ethyl 4,4,5,5,6,6,6-heptafluoro-3-iminohexanoate (CID 163323905) is ethyl 4,4,5,5,6,6,6-heptafluoro-3-iminohexanoate.
What is the SMILES notation for ethyl 4,4,5,5,6,6,6-heptafluoro-3-iminohexanoate?
The canonical SMILES for ethyl 4,4,5,5,6,6,6-heptafluoro-3-iminohexanoate is [H]/N=C(\CC(=O)OCC)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 4,4,5,5,6,6,6-heptafluoro-3-iminohexanoate?
The InChIKey is GHLBPDUJPZFWFV-AYSLTRBKSA-N. The full InChI is InChI=1S/C8H8F7NO2/c1-2-18-5(17)3-4(16)6(9,10)7(11,12)8(13,14)15/h16H,2-3H2,1H3/b16-4+.
What are the key properties of ethyl 4,4,5,5,6,6,6-heptafluoro-3-iminohexanoate?
ethyl 4,4,5,5,6,6,6-heptafluoro-3-iminohexanoate has a molecular weight of 283.14 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,5,5,6,6,6-heptafluoro-3-iminohexanoate is sourced from PubChem (CID 163323905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).