ethyl 4,4,4-trifluoro-3-methyliminobutanoate

C7H10F3NO2 — CID 7009199

IUPACethyl 4,4,4-trifluoro-3-methyliminobutanoate
SMILESCCOC(=O)C/C(=N\C)C(F)(F)F
InChIInChI=1S/C7H10F3NO2/c1-3-13-6(12)4-5(11-2)7(8,9)10/h3-4H2,1-2H3/b11-5+
InChIKeyVQVAMOINEQQJNA-VZUCSPMQSA-N
MW197.16 g/mol
LogP1.57
Rot. Bonds3

About ethyl 4,4,4-trifluoro-3-methyliminobutanoate

ethyl 4,4,4-trifluoro-3-methyliminobutanoate (PubChem CID 7009199) has the molecular formula C7H10F3NO2 and a molecular weight of 197.16 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-methyliminobutanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-methyliminobutanoate
PubChem CID7009199
Molecular FormulaC7H10F3NO2
Molecular Weight197.16 g/mol
Exact Mass197.07
IUPAC Nameethyl 4,4,4-trifluoro-3-methyliminobutanoate
SMILESCCOC(=O)C/C(=N\C)C(F)(F)F
InChIInChI=1S/C7H10F3NO2/c1-3-13-6(12)4-5(11-2)7(8,9)10/h3-4H2,1-2H3/b11-5+
InChIKeyVQVAMOINEQQJNA-VZUCSPMQSA-N
XLogP1.57
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 51.57
H-Bond Donors ≤ 50
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-methyliminobutanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-methyliminobutanoate (CID 7009199) is ethyl 4,4,4-trifluoro-3-methyliminobutanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-methyliminobutanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-methyliminobutanoate is CCOC(=O)C/C(=N\C)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-methyliminobutanoate?
The InChIKey is VQVAMOINEQQJNA-VZUCSPMQSA-N. The full InChI is InChI=1S/C7H10F3NO2/c1-3-13-6(12)4-5(11-2)7(8,9)10/h3-4H2,1-2H3/b11-5+.
What are the key properties of ethyl 4,4,4-trifluoro-3-methyliminobutanoate?
ethyl 4,4,4-trifluoro-3-methyliminobutanoate has a molecular weight of 197.16 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-methyliminobutanoate is sourced from PubChem (CID 7009199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).