benzamide;methyl 2-benzoylimino-3,3,3-trifluoropropanoate

C18H15F3N2O4 — CID 161489087

IUPACbenzamide;methyl 2-benzoylimino-3,3,3-trifluoropropanoate
SMILESCOC(=O)/C(=N\C(=O)c1ccccc1)C(F)(F)F.NC(=O)c1ccccc1
InChIInChI=1S/C11H8F3NO3.C7H7NO/c1-18-10(17)8(11(12,13)14)15-9(16)7-5-3-2-4-6-7;8-7(9)6-4-2-1-3-5-6/h2-6H,1H3;1-5H,(H2,8,9)/b15-8+;
InChIKeyWFJGIPIOHRHBMO-TWNLEINFSA-N
MW380.32 g/mol
LogP2.79
Rot. Bonds3

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

benzamide;methyl 2-benzoylimino-3,3,3-trifluoropropanoate (PubChem CID 161489087) has the molecular formula C18H15F3N2O4 and a molecular weight of 380.32 g/mol. Its IUPAC name is benzamide;methyl 2-benzoylimino-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namebenzamide;methyl 2-benzoylimino-3,3,3-trifluoropropanoate
PubChem CID161489087
Molecular FormulaC18H15F3N2O4
Molecular Weight380.32 g/mol
Exact Mass380.10
IUPAC Namebenzamide;methyl 2-benzoylimino-3,3,3-trifluoropropanoate
SMILESCOC(=O)/C(=N\C(=O)c1ccccc1)C(F)(F)F.NC(=O)c1ccccc1
InChIInChI=1S/C11H8F3NO3.C7H7NO/c1-18-10(17)8(11(12,13)14)15-9(16)7-5-3-2-4-6-7;8-7(9)6-4-2-1-3-5-6/h2-6H,1H3;1-5H,(H2,8,9)/b15-8+;
InChIKeyWFJGIPIOHRHBMO-TWNLEINFSA-N
XLogP2.79
TPSA98.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzamide;methyl 2-benzoylimino-3,3,3-trifluoropropanoate?
The IUPAC name of benzamide;methyl 2-benzoylimino-3,3,3-trifluoropropanoate (CID 161489087) is benzamide;methyl 2-benzoylimino-3,3,3-trifluoropropanoate.
What is the SMILES notation for benzamide;methyl 2-benzoylimino-3,3,3-trifluoropropanoate?
The canonical SMILES for benzamide;methyl 2-benzoylimino-3,3,3-trifluoropropanoate is COC(=O)/C(=N\C(=O)c1ccccc1)C(F)(F)F.NC(=O)c1ccccc1.
What is the InChIKey of benzamide;methyl 2-benzoylimino-3,3,3-trifluoropropanoate?
The InChIKey is WFJGIPIOHRHBMO-TWNLEINFSA-N. The full InChI is InChI=1S/C11H8F3NO3.C7H7NO/c1-18-10(17)8(11(12,13)14)15-9(16)7-5-3-2-4-6-7;8-7(9)6-4-2-1-3-5-6/h2-6H,1H3;1-5H,(H2,8,9)/b15-8+;.
What are the key properties of benzamide;methyl 2-benzoylimino-3,3,3-trifluoropropanoate?
benzamide;methyl 2-benzoylimino-3,3,3-trifluoropropanoate has a molecular weight of 380.32 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzamide;methyl 2-benzoylimino-3,3,3-trifluoropropanoate is sourced from PubChem (CID 161489087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).