2-[(E)-[3-(trifluoromethyl)phenoxy]iminomethyl]benzoic acid

C15H10F3NO3 — CID 11312893

IUPAC2-[(E)-[3-(trifluoromethyl)phenoxy]iminomethyl]benzoic acid
SMILESO=C(O)c1ccccc1/C=N/Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H10F3NO3/c16-15(17,18)11-5-3-6-12(8-11)22-19-9-10-4-1-2-7-13(10)14(20)21/h1-9H,(H,20,21)/b19-9+
InChIKeyYCTSSBJQMBYFJV-DJKKODMXSA-N
MW309.24 g/mol
LogP3.82
Rot. Bonds4

About 2-[(E)-[3-(trifluoromethyl)phenoxy]iminomethyl]benzoic acid

2-[(E)-[3-(trifluoromethyl)phenoxy]iminomethyl]benzoic acid (PubChem CID 11312893) has the molecular formula C15H10F3NO3 and a molecular weight of 309.24 g/mol. Its IUPAC name is 2-[(E)-[3-(trifluoromethyl)phenoxy]iminomethyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-[3-(trifluoromethyl)phenoxy]iminomethyl]benzoic acid
PubChem CID11312893
Molecular FormulaC15H10F3NO3
Molecular Weight309.24 g/mol
Exact Mass309.06
IUPAC Name2-[(E)-[3-(trifluoromethyl)phenoxy]iminomethyl]benzoic acid
SMILESO=C(O)c1ccccc1/C=N/Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H10F3NO3/c16-15(17,18)11-5-3-6-12(8-11)22-19-9-10-4-1-2-7-13(10)14(20)21/h1-9H,(H,20,21)/b19-9+
InChIKeyYCTSSBJQMBYFJV-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 2-[(E)-[3-(trifluoromethyl)phenoxy]iminomethyl]benzoic acid?
The IUPAC name of 2-[(E)-[3-(trifluoromethyl)phenoxy]iminomethyl]benzoic acid (CID 11312893) is 2-[(E)-[3-(trifluoromethyl)phenoxy]iminomethyl]benzoic acid.
What is the SMILES notation for 2-[(E)-[3-(trifluoromethyl)phenoxy]iminomethyl]benzoic acid?
The canonical SMILES for 2-[(E)-[3-(trifluoromethyl)phenoxy]iminomethyl]benzoic acid is O=C(O)c1ccccc1/C=N/Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(E)-[3-(trifluoromethyl)phenoxy]iminomethyl]benzoic acid?
The InChIKey is YCTSSBJQMBYFJV-DJKKODMXSA-N. The full InChI is InChI=1S/C15H10F3NO3/c16-15(17,18)11-5-3-6-12(8-11)22-19-9-10-4-1-2-7-13(10)14(20)21/h1-9H,(H,20,21)/b19-9+.
What are the key properties of 2-[(E)-[3-(trifluoromethyl)phenoxy]iminomethyl]benzoic acid?
2-[(E)-[3-(trifluoromethyl)phenoxy]iminomethyl]benzoic 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 2-[(E)-[3-(trifluoromethyl)phenoxy]iminomethyl]benzoic acid is sourced from PubChem (CID 11312893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).