3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]oxybenzoic acid

C15H10F3NO3 — CID 11255306

IUPAC3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]oxybenzoic acid
SMILESO=C(O)c1cccc(O/N=C/c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C15H10F3NO3/c16-15(17,18)13-7-2-1-4-11(13)9-19-22-12-6-3-5-10(8-12)14(20)21/h1-9H,(H,20,21)/b19-9+
InChIKeyWNZRNMMPLXIWNJ-DJKKODMXSA-N
MW309.24 g/mol
LogP3.82
Rot. Bonds4

About 3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]oxybenzoic acid

3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]oxybenzoic acid (PubChem CID 11255306) has the molecular formula C15H10F3NO3 and a molecular weight of 309.24 g/mol. Its IUPAC name is 3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]oxybenzoic acid.

Molecular Properties

Compound Name3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]oxybenzoic acid
PubChem CID11255306
Molecular FormulaC15H10F3NO3
Molecular Weight309.24 g/mol
Exact Mass309.06
IUPAC Name3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]oxybenzoic acid
SMILESO=C(O)c1cccc(O/N=C/c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C15H10F3NO3/c16-15(17,18)13-7-2-1-4-11(13)9-19-22-12-6-3-5-10(8-12)14(20)21/h1-9H,(H,20,21)/b19-9+
InChIKeyWNZRNMMPLXIWNJ-DJKKODMXSA-N
XLogP3.82
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]oxybenzoic acid?
The IUPAC name of 3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]oxybenzoic acid (CID 11255306) is 3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]oxybenzoic acid.
What is the SMILES notation for 3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]oxybenzoic acid?
The canonical SMILES for 3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]oxybenzoic acid is O=C(O)c1cccc(O/N=C/c2ccccc2C(F)(F)F)c1.
What is the InChIKey of 3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]oxybenzoic acid?
The InChIKey is WNZRNMMPLXIWNJ-DJKKODMXSA-N. The full InChI is InChI=1S/C15H10F3NO3/c16-15(17,18)13-7-2-1-4-11(13)9-19-22-12-6-3-5-10(8-12)14(20)21/h1-9H,(H,20,21)/b19-9+.
What are the key properties of 3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]oxybenzoic acid?
3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]oxybenzoic acid has a molecular weight of 309.24 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]oxybenzoic acid is sourced from PubChem (CID 11255306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).