ethyl 2-imino-2-[5-methyl-2-(trifluoromethyl)phenyl]acetate

C12H12F3NO2 — CID 142411248

IUPACethyl 2-imino-2-[5-methyl-2-(trifluoromethyl)phenyl]acetate
SMILES[H]/N=C(\C(=O)OCC)c1cc(C)ccc1C(F)(F)F
InChIInChI=1S/C12H12F3NO2/c1-3-18-11(17)10(16)8-6-7(2)4-5-9(8)12(13,14)15/h4-6,16H,3H2,1-2H3/b16-10-
InChIKeyQHYHMEHXTVNITQ-YBEGLDIGSA-N
MW259.23 g/mol
LogP2.94
Rot. Bonds3

About ethyl 2-imino-2-[5-methyl-2-(trifluoromethyl)phenyl]acetate

ethyl 2-imino-2-[5-methyl-2-(trifluoromethyl)phenyl]acetate (PubChem CID 142411248) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is ethyl 2-imino-2-[5-methyl-2-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-imino-2-[5-methyl-2-(trifluoromethyl)phenyl]acetate
PubChem CID142411248
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Nameethyl 2-imino-2-[5-methyl-2-(trifluoromethyl)phenyl]acetate
SMILES[H]/N=C(\C(=O)OCC)c1cc(C)ccc1C(F)(F)F
InChIInChI=1S/C12H12F3NO2/c1-3-18-11(17)10(16)8-6-7(2)4-5-9(8)12(13,14)15/h4-6,16H,3H2,1-2H3/b16-10-
InChIKeyQHYHMEHXTVNITQ-YBEGLDIGSA-N
XLogP2.94
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.94
H-Bond Donors ≤ 51
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 2-imino-2-[5-methyl-2-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-imino-2-[5-methyl-2-(trifluoromethyl)phenyl]acetate (CID 142411248) is ethyl 2-imino-2-[5-methyl-2-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-imino-2-[5-methyl-2-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-imino-2-[5-methyl-2-(trifluoromethyl)phenyl]acetate is [H]/N=C(\C(=O)OCC)c1cc(C)ccc1C(F)(F)F.
What is the InChIKey of ethyl 2-imino-2-[5-methyl-2-(trifluoromethyl)phenyl]acetate?
The InChIKey is QHYHMEHXTVNITQ-YBEGLDIGSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-3-18-11(17)10(16)8-6-7(2)4-5-9(8)12(13,14)15/h4-6,16H,3H2,1-2H3/b16-10-.
What are the key properties of ethyl 2-imino-2-[5-methyl-2-(trifluoromethyl)phenyl]acetate?
ethyl 2-imino-2-[5-methyl-2-(trifluoromethyl)phenyl]acetate has a molecular weight of 259.23 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-imino-2-[5-methyl-2-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 142411248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).