methyl 2-benzoylimino-3,3,3-trifluoropropanoate

C11H8F3NO3 — CID 14687561

IUPACmethyl 2-benzoylimino-3,3,3-trifluoropropanoate
SMILESCOC(=O)/C(=N\C(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H8F3NO3/c1-18-10(17)8(11(12,13)14)15-9(16)7-5-3-2-4-6-7/h2-6H,1H3/b15-8+
InChIKeyAEARDNWRJGFLQS-OVCLIPMQSA-N
MW259.18 g/mol
LogP2.00
Rot. Bonds2

About methyl 2-benzoylimino-3,3,3-trifluoropropanoate

methyl 2-benzoylimino-3,3,3-trifluoropropanoate (PubChem CID 14687561) has the molecular formula C11H8F3NO3 and a molecular weight of 259.18 g/mol. Its IUPAC name is methyl 2-benzoylimino-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namemethyl 2-benzoylimino-3,3,3-trifluoropropanoate
PubChem CID14687561
Molecular FormulaC11H8F3NO3
Molecular Weight259.18 g/mol
Exact Mass259.05
IUPAC Namemethyl 2-benzoylimino-3,3,3-trifluoropropanoate
SMILESCOC(=O)/C(=N\C(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H8F3NO3/c1-18-10(17)8(11(12,13)14)15-9(16)7-5-3-2-4-6-7/h2-6H,1H3/b15-8+
InChIKeyAEARDNWRJGFLQS-OVCLIPMQSA-N
XLogP2.00
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 52.00
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 2-benzoylimino-3,3,3-trifluoropropanoate?
The IUPAC name of methyl 2-benzoylimino-3,3,3-trifluoropropanoate (CID 14687561) is methyl 2-benzoylimino-3,3,3-trifluoropropanoate.
What is the SMILES notation for methyl 2-benzoylimino-3,3,3-trifluoropropanoate?
The canonical SMILES for methyl 2-benzoylimino-3,3,3-trifluoropropanoate is COC(=O)/C(=N\C(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 2-benzoylimino-3,3,3-trifluoropropanoate?
The InChIKey is AEARDNWRJGFLQS-OVCLIPMQSA-N. The full InChI is InChI=1S/C11H8F3NO3/c1-18-10(17)8(11(12,13)14)15-9(16)7-5-3-2-4-6-7/h2-6H,1H3/b15-8+.
What are the key properties of methyl 2-benzoylimino-3,3,3-trifluoropropanoate?
methyl 2-benzoylimino-3,3,3-trifluoropropanoate has a molecular weight of 259.18 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzoylimino-3,3,3-trifluoropropanoate is sourced from PubChem (CID 14687561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).