ethyl 4,4,4-trifluoro-3-imino-2-methylbutanoate

C7H10F3NO2 — CID 54299654

IUPACethyl 4,4,4-trifluoro-3-imino-2-methylbutanoate
SMILES[H]/N=C(\C(C)C(=O)OCC)C(F)(F)F
InChIInChI=1S/C7H10F3NO2/c1-3-13-6(12)4(2)5(11)7(8,9)10/h4,11H,3H2,1-2H3/b11-5+
InChIKeySDHLHCHUNPDENT-VZUCSPMQSA-N
MW197.16 g/mol
LogP1.77
Rot. Bonds3

About ethyl 4,4,4-trifluoro-3-imino-2-methylbutanoate

ethyl 4,4,4-trifluoro-3-imino-2-methylbutanoate (PubChem CID 54299654) has the molecular formula C7H10F3NO2 and a molecular weight of 197.16 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-imino-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-imino-2-methylbutanoate
PubChem CID54299654
Molecular FormulaC7H10F3NO2
Molecular Weight197.16 g/mol
Exact Mass197.07
IUPAC Nameethyl 4,4,4-trifluoro-3-imino-2-methylbutanoate
SMILES[H]/N=C(\C(C)C(=O)OCC)C(F)(F)F
InChIInChI=1S/C7H10F3NO2/c1-3-13-6(12)4(2)5(11)7(8,9)10/h4,11H,3H2,1-2H3/b11-5+
InChIKeySDHLHCHUNPDENT-VZUCSPMQSA-N
XLogP1.77
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 51.77
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

Ethyl 4,4,4-trifluoro-3-iminobutanoate
CID 7147030
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
Ethyl 5,5,5-trifluoro-4-iminopentanoate
CID 54090613
Propan-2-yl 3-imino-2-(trifluoromethyl)butanoate
CID 54144597
Ethyl 2-fluoro-3-iminobutanoate
CID 54154285
Ethyl 4,4,5,5,5-pentafluoro-3-iminopentanoate
CID 54382783
Ethyl 2,4,4,4-tetrafluoro-3-iminobutanoate
CID 54491505
1,1,1-Trifluoropropan-2-yl 3-iminobutanoate
CID 90880104

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-imino-2-methylbutanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-imino-2-methylbutanoate (CID 54299654) is ethyl 4,4,4-trifluoro-3-imino-2-methylbutanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-imino-2-methylbutanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-imino-2-methylbutanoate is [H]/N=C(\C(C)C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-imino-2-methylbutanoate?
The InChIKey is SDHLHCHUNPDENT-VZUCSPMQSA-N. The full InChI is InChI=1S/C7H10F3NO2/c1-3-13-6(12)4(2)5(11)7(8,9)10/h4,11H,3H2,1-2H3/b11-5+.
What are the key properties of ethyl 4,4,4-trifluoro-3-imino-2-methylbutanoate?
ethyl 4,4,4-trifluoro-3-imino-2-methylbutanoate has a molecular weight of 197.16 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-imino-2-methylbutanoate is sourced from PubChem (CID 54299654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).