ethyl 2,4,4,4-tetrafluoro-3-iminobutanoate

C6H7F4NO2 — CID 54491505

IUPACethyl 2,4,4,4-tetrafluoro-3-iminobutanoate
SMILES[H]/N=C(\C(F)C(=O)OCC)C(F)(F)F
InChIInChI=1S/C6H7F4NO2/c1-2-13-5(12)3(7)4(11)6(8,9)10/h3,11H,2H2,1H3/b11-4+
InChIKeyXWAXQZDKMSWUBQ-NYYWCZLTSA-N
MW201.12 g/mol
LogP1.47
Rot. Bonds3

About ethyl 2,4,4,4-tetrafluoro-3-iminobutanoate

ethyl 2,4,4,4-tetrafluoro-3-iminobutanoate (PubChem CID 54491505) has the molecular formula C6H7F4NO2 and a molecular weight of 201.12 g/mol. Its IUPAC name is ethyl 2,4,4,4-tetrafluoro-3-iminobutanoate.

Molecular Properties

Compound Nameethyl 2,4,4,4-tetrafluoro-3-iminobutanoate
PubChem CID54491505
Molecular FormulaC6H7F4NO2
Molecular Weight201.12 g/mol
Exact Mass201.04
IUPAC Nameethyl 2,4,4,4-tetrafluoro-3-iminobutanoate
SMILES[H]/N=C(\C(F)C(=O)OCC)C(F)(F)F
InChIInChI=1S/C6H7F4NO2/c1-2-13-5(12)3(7)4(11)6(8,9)10/h3,11H,2H2,1H3/b11-4+
InChIKeyXWAXQZDKMSWUBQ-NYYWCZLTSA-N
XLogP1.47
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.12
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Imino-3,3,3-trifluoropropanoic acid ethyl ester
CID 102363181
Ethyl 3-iminobutanoate
CID 319843
Ethyl 4,4,4-trifluoro-3-iminobutanoate
CID 7147030
ethyl (3Z)-4,4,4-trifluoro-3-hydrazinylidenebutanoate
CID 22896130
2,2,2-Trifluoroethyl 3-iminobutanoate
CID 53697855
Ethyl 4-fluoro-3-iminobutanoate
CID 53849220
2-(2,2,2-Trifluoroethoxy)ethyl 3-iminobutanoate
CID 53925691
Methyl 4,4,4-trifluoro-3-iminobutanoate
CID 53958929
Ethyl 2,4-difluoro-3-iminobutanoate
CID 54073469
1,1,1,3,3,3-Hexafluoropropan-2-yl 3-iminobutanoate
CID 54074966
Ethyl 2,4,4,5,5,5-hexafluoro-3-iminopentanoate
CID 54088996
Ethyl 5,5,5-trifluoro-4-iminopentanoate
CID 54090613

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4,4,4-tetrafluoro-3-iminobutanoate?
The IUPAC name of ethyl 2,4,4,4-tetrafluoro-3-iminobutanoate (CID 54491505) is ethyl 2,4,4,4-tetrafluoro-3-iminobutanoate.
What is the SMILES notation for ethyl 2,4,4,4-tetrafluoro-3-iminobutanoate?
The canonical SMILES for ethyl 2,4,4,4-tetrafluoro-3-iminobutanoate is [H]/N=C(\C(F)C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2,4,4,4-tetrafluoro-3-iminobutanoate?
The InChIKey is XWAXQZDKMSWUBQ-NYYWCZLTSA-N. The full InChI is InChI=1S/C6H7F4NO2/c1-2-13-5(12)3(7)4(11)6(8,9)10/h3,11H,2H2,1H3/b11-4+.
What are the key properties of ethyl 2,4,4,4-tetrafluoro-3-iminobutanoate?
ethyl 2,4,4,4-tetrafluoro-3-iminobutanoate has a molecular weight of 201.12 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4,4,4-tetrafluoro-3-iminobutanoate is sourced from PubChem (CID 54491505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).