ethyl 5,5,6,6,6-pentafluoro-4-iminohexanoate

C8H10F5NO2 — CID 54353757

IUPACethyl 5,5,6,6,6-pentafluoro-4-iminohexanoate
SMILES[H]/N=C(\CCC(=O)OCC)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H10F5NO2/c1-2-16-6(15)4-3-5(14)7(9,10)8(11,12)13/h14H,2-4H2,1H3/b14-5+
InChIKeyUHQKNEZFJTWLQL-LHHJGKSTSA-N
MW247.16 g/mol
LogP2.55
Rot. Bonds5

About ethyl 5,5,6,6,6-pentafluoro-4-iminohexanoate

ethyl 5,5,6,6,6-pentafluoro-4-iminohexanoate (PubChem CID 54353757) has the molecular formula C8H10F5NO2 and a molecular weight of 247.16 g/mol. Its IUPAC name is ethyl 5,5,6,6,6-pentafluoro-4-iminohexanoate.

Molecular Properties

Compound Nameethyl 5,5,6,6,6-pentafluoro-4-iminohexanoate
PubChem CID54353757
Molecular FormulaC8H10F5NO2
Molecular Weight247.16 g/mol
Exact Mass247.06
IUPAC Nameethyl 5,5,6,6,6-pentafluoro-4-iminohexanoate
SMILES[H]/N=C(\CCC(=O)OCC)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H10F5NO2/c1-2-16-6(15)4-3-5(14)7(9,10)8(11,12)13/h14H,2-4H2,1H3/b14-5+
InChIKeyUHQKNEZFJTWLQL-LHHJGKSTSA-N
XLogP2.55
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.16
LogP ≤ 52.55
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 5,5,6,6,6-pentafluoro-4-iminohexanoate?
The IUPAC name of ethyl 5,5,6,6,6-pentafluoro-4-iminohexanoate (CID 54353757) is ethyl 5,5,6,6,6-pentafluoro-4-iminohexanoate.
What is the SMILES notation for ethyl 5,5,6,6,6-pentafluoro-4-iminohexanoate?
The canonical SMILES for ethyl 5,5,6,6,6-pentafluoro-4-iminohexanoate is [H]/N=C(\CCC(=O)OCC)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 5,5,6,6,6-pentafluoro-4-iminohexanoate?
The InChIKey is UHQKNEZFJTWLQL-LHHJGKSTSA-N. The full InChI is InChI=1S/C8H10F5NO2/c1-2-16-6(15)4-3-5(14)7(9,10)8(11,12)13/h14H,2-4H2,1H3/b14-5+.
What are the key properties of ethyl 5,5,6,6,6-pentafluoro-4-iminohexanoate?
ethyl 5,5,6,6,6-pentafluoro-4-iminohexanoate has a molecular weight of 247.16 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5,6,6,6-pentafluoro-4-iminohexanoate is sourced from PubChem (CID 54353757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).