ethyl 4,4,4-trifluoro-3-iminobutanoate

C6H8F3NO2 — CID 7147030

IUPACethyl 4,4,4-trifluoro-3-iminobutanoate
SMILES[H]/N=C(\CC(=O)OCC)C(F)(F)F
InChIInChI=1S/C6H8F3NO2/c1-2-12-5(11)3-4(10)6(7,8)9/h10H,2-3H2,1H3/b10-4+
InChIKeyIYGIDMFLAFAPGG-ONNFQVAWSA-N
MW183.13 g/mol
LogP1.52
Rot. Bonds3

About ethyl 4,4,4-trifluoro-3-iminobutanoate

ethyl 4,4,4-trifluoro-3-iminobutanoate (PubChem CID 7147030) has the molecular formula C6H8F3NO2 and a molecular weight of 183.13 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-iminobutanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-iminobutanoate
PubChem CID7147030
Molecular FormulaC6H8F3NO2
Molecular Weight183.13 g/mol
Exact Mass183.05
IUPAC Nameethyl 4,4,4-trifluoro-3-iminobutanoate
SMILES[H]/N=C(\CC(=O)OCC)C(F)(F)F
InChIInChI=1S/C6H8F3NO2/c1-2-12-5(11)3-4(10)6(7,8)9/h10H,2-3H2,1H3/b10-4+
InChIKeyIYGIDMFLAFAPGG-ONNFQVAWSA-N
XLogP1.52
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.13
LogP ≤ 51.52
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 4,4,4-trifluoro-3-iminobutanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-iminobutanoate (CID 7147030) is ethyl 4,4,4-trifluoro-3-iminobutanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-iminobutanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-iminobutanoate is [H]/N=C(\CC(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-iminobutanoate?
The InChIKey is IYGIDMFLAFAPGG-ONNFQVAWSA-N. The full InChI is InChI=1S/C6H8F3NO2/c1-2-12-5(11)3-4(10)6(7,8)9/h10H,2-3H2,1H3/b10-4+.
What are the key properties of ethyl 4,4,4-trifluoro-3-iminobutanoate?
ethyl 4,4,4-trifluoro-3-iminobutanoate has a molecular weight of 183.13 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-iminobutanoate is sourced from PubChem (CID 7147030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).