ethyl 6,6,6-trifluoro-3-iminohexanoate

C8H12F3NO2 — CID 91244800

IUPACethyl 6,6,6-trifluoro-3-iminohexanoate
SMILES[H]/N=C(/CCC(F)(F)F)CC(=O)OCC
InChIInChI=1S/C8H12F3NO2/c1-2-14-7(13)5-6(12)3-4-8(9,10)11/h12H,2-5H2,1H3/b12-6-
InChIKeyUTPHCHVUAXRPRV-SDQBBNPISA-N
MW211.18 g/mol
LogP2.30
Rot. Bonds5

About ethyl 6,6,6-trifluoro-3-iminohexanoate

ethyl 6,6,6-trifluoro-3-iminohexanoate (PubChem CID 91244800) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is ethyl 6,6,6-trifluoro-3-iminohexanoate.

Molecular Properties

Compound Nameethyl 6,6,6-trifluoro-3-iminohexanoate
PubChem CID91244800
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Nameethyl 6,6,6-trifluoro-3-iminohexanoate
SMILES[H]/N=C(/CCC(F)(F)F)CC(=O)OCC
InChIInChI=1S/C8H12F3NO2/c1-2-14-7(13)5-6(12)3-4-8(9,10)11/h12H,2-5H2,1H3/b12-6-
InChIKeyUTPHCHVUAXRPRV-SDQBBNPISA-N
XLogP2.30
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,6,6-trifluoro-3-iminohexanoate?
The IUPAC name of ethyl 6,6,6-trifluoro-3-iminohexanoate (CID 91244800) is ethyl 6,6,6-trifluoro-3-iminohexanoate.
What is the SMILES notation for ethyl 6,6,6-trifluoro-3-iminohexanoate?
The canonical SMILES for ethyl 6,6,6-trifluoro-3-iminohexanoate is [H]/N=C(/CCC(F)(F)F)CC(=O)OCC.
What is the InChIKey of ethyl 6,6,6-trifluoro-3-iminohexanoate?
The InChIKey is UTPHCHVUAXRPRV-SDQBBNPISA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-2-14-7(13)5-6(12)3-4-8(9,10)11/h12H,2-5H2,1H3/b12-6-.
What are the key properties of ethyl 6,6,6-trifluoro-3-iminohexanoate?
ethyl 6,6,6-trifluoro-3-iminohexanoate has a molecular weight of 211.18 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6,6-trifluoro-3-iminohexanoate is sourced from PubChem (CID 91244800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).