3-[(E)-(3,5-difluorophenoxy)iminomethyl]benzoic acid

C14H9F2NO3 — CID 11219637

IUPAC3-[(E)-(3,5-difluorophenoxy)iminomethyl]benzoic acid
SMILESO=C(O)c1cccc(/C=N/Oc2cc(F)cc(F)c2)c1
InChIInChI=1S/C14H9F2NO3/c15-11-5-12(16)7-13(6-11)20-17-8-9-2-1-3-10(4-9)14(18)19/h1-8H,(H,18,19)/b17-8+
InChIKeyFDHPKGULTACLKF-CAOOACKPSA-N
MW277.23 g/mol
LogP3.08
Rot. Bonds4

About 3-[(E)-(3,5-difluorophenoxy)iminomethyl]benzoic acid

3-[(E)-(3,5-difluorophenoxy)iminomethyl]benzoic acid (PubChem CID 11219637) has the molecular formula C14H9F2NO3 and a molecular weight of 277.23 g/mol. Its IUPAC name is 3-[(E)-(3,5-difluorophenoxy)iminomethyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-(3,5-difluorophenoxy)iminomethyl]benzoic acid
PubChem CID11219637
Molecular FormulaC14H9F2NO3
Molecular Weight277.23 g/mol
Exact Mass277.06
IUPAC Name3-[(E)-(3,5-difluorophenoxy)iminomethyl]benzoic acid
SMILESO=C(O)c1cccc(/C=N/Oc2cc(F)cc(F)c2)c1
InChIInChI=1S/C14H9F2NO3/c15-11-5-12(16)7-13(6-11)20-17-8-9-2-1-3-10(4-9)14(18)19/h1-8H,(H,18,19)/b17-8+
InChIKeyFDHPKGULTACLKF-CAOOACKPSA-N
XLogP3.08
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 53.08
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)-(3,5-difluorophenoxy)iminomethyl]benzoic acid?
The IUPAC name of 3-[(E)-(3,5-difluorophenoxy)iminomethyl]benzoic acid (CID 11219637) is 3-[(E)-(3,5-difluorophenoxy)iminomethyl]benzoic acid.
What is the SMILES notation for 3-[(E)-(3,5-difluorophenoxy)iminomethyl]benzoic acid?
The canonical SMILES for 3-[(E)-(3,5-difluorophenoxy)iminomethyl]benzoic acid is O=C(O)c1cccc(/C=N/Oc2cc(F)cc(F)c2)c1.
What is the InChIKey of 3-[(E)-(3,5-difluorophenoxy)iminomethyl]benzoic acid?
The InChIKey is FDHPKGULTACLKF-CAOOACKPSA-N. The full InChI is InChI=1S/C14H9F2NO3/c15-11-5-12(16)7-13(6-11)20-17-8-9-2-1-3-10(4-9)14(18)19/h1-8H,(H,18,19)/b17-8+.
What are the key properties of 3-[(E)-(3,5-difluorophenoxy)iminomethyl]benzoic acid?
3-[(E)-(3,5-difluorophenoxy)iminomethyl]benzoic acid has a molecular weight of 277.23 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(3,5-difluorophenoxy)iminomethyl]benzoic acid is sourced from PubChem (CID 11219637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).