ethyl 2-fluoro-3-iminobutanoate

C6H10FNO2 — CID 54154285

IUPACethyl 2-fluoro-3-iminobutanoate
SMILES[H]/N=C(\C)C(F)C(=O)OCC
InChIInChI=1S/C6H10FNO2/c1-3-10-6(9)5(7)4(2)8/h5,8H,3H2,1-2H3/b8-4+
InChIKeyOJXWBUGYBODZID-XBXARRHUSA-N
MW147.15 g/mol
LogP0.93
Rot. Bonds3

About ethyl 2-fluoro-3-iminobutanoate

ethyl 2-fluoro-3-iminobutanoate (PubChem CID 54154285) has the molecular formula C6H10FNO2 and a molecular weight of 147.15 g/mol. Its IUPAC name is ethyl 2-fluoro-3-iminobutanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-iminobutanoate
PubChem CID54154285
Molecular FormulaC6H10FNO2
Molecular Weight147.15 g/mol
Exact Mass147.07
IUPAC Nameethyl 2-fluoro-3-iminobutanoate
SMILES[H]/N=C(\C)C(F)C(=O)OCC
InChIInChI=1S/C6H10FNO2/c1-3-10-6(9)5(7)4(2)8/h5,8H,3H2,1-2H3/b8-4+
InChIKeyOJXWBUGYBODZID-XBXARRHUSA-N
XLogP0.93
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.15
LogP ≤ 50.93
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 2-fluoro-3-iminobutanoate?
The IUPAC name of ethyl 2-fluoro-3-iminobutanoate (CID 54154285) is ethyl 2-fluoro-3-iminobutanoate.
What is the SMILES notation for ethyl 2-fluoro-3-iminobutanoate?
The canonical SMILES for ethyl 2-fluoro-3-iminobutanoate is [H]/N=C(\C)C(F)C(=O)OCC.
What is the InChIKey of ethyl 2-fluoro-3-iminobutanoate?
The InChIKey is OJXWBUGYBODZID-XBXARRHUSA-N. The full InChI is InChI=1S/C6H10FNO2/c1-3-10-6(9)5(7)4(2)8/h5,8H,3H2,1-2H3/b8-4+.
What are the key properties of ethyl 2-fluoro-3-iminobutanoate?
ethyl 2-fluoro-3-iminobutanoate has a molecular weight of 147.15 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-iminobutanoate is sourced from PubChem (CID 54154285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).