ethyl 3-ethoxycarbonylimino-4,4,4-trifluorobutanoate

C9H12F3NO4 — CID 57278485

IUPACethyl 3-ethoxycarbonylimino-4,4,4-trifluorobutanoate
SMILESCCOC(=O)CC(=NC(=O)OCC)C(F)(F)F
InChIInChI=1S/C9H12F3NO4/c1-3-16-7(14)5-6(9(10,11)12)13-8(15)17-4-2/h3-5H2,1-2H3
InChIKeyGXESPSQCKGXSFD-UHFFFAOYSA-N
MW255.19 g/mol
LogP2.10
Rot. Bonds4

About ethyl 3-ethoxycarbonylimino-4,4,4-trifluorobutanoate

ethyl 3-ethoxycarbonylimino-4,4,4-trifluorobutanoate (PubChem CID 57278485) has the molecular formula C9H12F3NO4 and a molecular weight of 255.19 g/mol. Its IUPAC name is ethyl 3-ethoxycarbonylimino-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl 3-ethoxycarbonylimino-4,4,4-trifluorobutanoate
PubChem CID57278485
Molecular FormulaC9H12F3NO4
Molecular Weight255.19 g/mol
Exact Mass255.07
IUPAC Nameethyl 3-ethoxycarbonylimino-4,4,4-trifluorobutanoate
SMILESCCOC(=O)CC(=NC(=O)OCC)C(F)(F)F
InChIInChI=1S/C9H12F3NO4/c1-3-16-7(14)5-6(9(10,11)12)13-8(15)17-4-2/h3-5H2,1-2H3
InChIKeyGXESPSQCKGXSFD-UHFFFAOYSA-N
XLogP2.10
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4,4,4-trifluoro-3-methyliminobutanoate
CID 7009199
Propan-2-yl 4,4,4-trifluoro-3-methyliminobutanoate
CID 53773276
Ethyl 3-ethylimino-4,4,4-trifluorobutanoate
CID 83401125
Ethyl 4,4,4-trifluoro-3-propyliminobutanoate
CID 118376946
Ethyl 4,4,4-trifluoro-3-propan-2-yliminobutanoate
CID 178130162
Ethyl (2Z)-2-[(ethoxycarbonyl)imino]-3,3,3-trifluoropropanoate
CID 2758838
ethyl (2E)-2-ethoxycarbonylimino-3,3,3-trifluoropropanoate
CID 5706456
Ethyl 2-[ethoxycarbonylimino]-3,3,3-trifluoro-propionate
CID 6197801
ethyl (2Z)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 133620463

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxycarbonylimino-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl 3-ethoxycarbonylimino-4,4,4-trifluorobutanoate (CID 57278485) is ethyl 3-ethoxycarbonylimino-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl 3-ethoxycarbonylimino-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl 3-ethoxycarbonylimino-4,4,4-trifluorobutanoate is CCOC(=O)CC(=NC(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 3-ethoxycarbonylimino-4,4,4-trifluorobutanoate?
The InChIKey is GXESPSQCKGXSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO4/c1-3-16-7(14)5-6(9(10,11)12)13-8(15)17-4-2/h3-5H2,1-2H3.
What are the key properties of ethyl 3-ethoxycarbonylimino-4,4,4-trifluorobutanoate?
ethyl 3-ethoxycarbonylimino-4,4,4-trifluorobutanoate has a molecular weight of 255.19 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxycarbonylimino-4,4,4-trifluorobutanoate is sourced from PubChem (CID 57278485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).