ethyl 4,4,4-trifluoro-3-propan-2-yliminobutanoate

C9H14F3NO2 — CID 178130162

IUPACethyl 4,4,4-trifluoro-3-propan-2-yliminobutanoate
SMILESCCOC(=O)C/C(=N/C(C)C)C(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-4-15-8(14)5-7(9(10,11)12)13-6(2)3/h6H,4-5H2,1-3H3/b13-7-
InChIKeyGHVNQOQUEUQVEV-QPEQYQDCSA-N
MW225.21 g/mol
LogP2.35
Rot. Bonds4

About ethyl 4,4,4-trifluoro-3-propan-2-yliminobutanoate

ethyl 4,4,4-trifluoro-3-propan-2-yliminobutanoate (PubChem CID 178130162) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-propan-2-yliminobutanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-propan-2-yliminobutanoate
PubChem CID178130162
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Nameethyl 4,4,4-trifluoro-3-propan-2-yliminobutanoate
SMILESCCOC(=O)C/C(=N/C(C)C)C(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-4-15-8(14)5-7(9(10,11)12)13-6(2)3/h6H,4-5H2,1-3H3/b13-7-
InChIKeyGHVNQOQUEUQVEV-QPEQYQDCSA-N
XLogP2.35
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 52.35
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-propan-2-yliminobutanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-propan-2-yliminobutanoate (CID 178130162) is ethyl 4,4,4-trifluoro-3-propan-2-yliminobutanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-propan-2-yliminobutanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-propan-2-yliminobutanoate is CCOC(=O)C/C(=N/C(C)C)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-propan-2-yliminobutanoate?
The InChIKey is GHVNQOQUEUQVEV-QPEQYQDCSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-4-15-8(14)5-7(9(10,11)12)13-6(2)3/h6H,4-5H2,1-3H3/b13-7-.
What are the key properties of ethyl 4,4,4-trifluoro-3-propan-2-yliminobutanoate?
ethyl 4,4,4-trifluoro-3-propan-2-yliminobutanoate has a molecular weight of 225.21 g/mol, XLogP of 2.35, 4 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-propan-2-yliminobutanoate is sourced from PubChem (CID 178130162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).