methyl 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate

C11H9F4NO2 — CID 134921844

IUPACmethyl 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate
SMILESCOC(=O)C(/C(F)=N/c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H9F4NO2/c1-18-10(17)8(11(13,14)15)9(12)16-7-5-3-2-4-6-7/h2-6,8H,1H3/b16-9-
InChIKeyXPPJXOOVZXCOKM-SXGWCWSVSA-N
MW263.19 g/mol
LogP3.04
Rot. Bonds3

About methyl 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate

methyl 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate (PubChem CID 134921844) has the molecular formula C11H9F4NO2 and a molecular weight of 263.19 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate
PubChem CID134921844
Molecular FormulaC11H9F4NO2
Molecular Weight263.19 g/mol
Exact Mass263.06
IUPAC Namemethyl 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate
SMILESCOC(=O)C(/C(F)=N/c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H9F4NO2/c1-18-10(17)8(11(13,14)15)9(12)16-7-5-3-2-4-6-7/h2-6,8H,1H3/b16-9-
InChIKeyXPPJXOOVZXCOKM-SXGWCWSVSA-N
XLogP3.04
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.19
LogP ≤ 53.04
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 methyl 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate (CID 134921844) is methyl 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate is COC(=O)C(/C(F)=N/c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate?
The InChIKey is XPPJXOOVZXCOKM-SXGWCWSVSA-N. The full InChI is InChI=1S/C11H9F4NO2/c1-18-10(17)8(11(13,14)15)9(12)16-7-5-3-2-4-6-7/h2-6,8H,1H3/b16-9-.
What are the key properties of methyl 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate?
methyl 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate has a molecular weight of 263.19 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate is sourced from PubChem (CID 134921844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).