4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoic acid

C14H8F4O3 — CID 889695

IUPAC4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2c(F)c(F)cc(F)c2F)cc1
InChIInChI=1S/C14H8F4O3/c15-9-5-10(16)12(18)13(11(9)17)21-6-7-1-3-8(4-2-7)14(19)20/h1-5H,6H2,(H,19,20)
InChIKeyNQIUCXYOCUKXRR-UHFFFAOYSA-N
MW300.21 g/mol
LogP3.52
Rot. Bonds4

About 4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoic acid

4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoic acid (PubChem CID 889695) has the molecular formula C14H8F4O3 and a molecular weight of 300.21 g/mol. Its IUPAC name is 4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoic acid
PubChem CID889695
Molecular FormulaC14H8F4O3
Molecular Weight300.21 g/mol
Exact Mass300.04
IUPAC Name4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2c(F)c(F)cc(F)c2F)cc1
InChIInChI=1S/C14H8F4O3/c15-9-5-10(16)12(18)13(11(9)17)21-6-7-1-3-8(4-2-7)14(19)20/h1-5H,6H2,(H,19,20)
InChIKeyNQIUCXYOCUKXRR-UHFFFAOYSA-N
XLogP3.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoic acid?
The IUPAC name of 4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoic acid (CID 889695) is 4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoic acid.
What is the SMILES notation for 4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoic acid?
The canonical SMILES for 4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoic acid is O=C(O)c1ccc(COc2c(F)c(F)cc(F)c2F)cc1.
What is the InChIKey of 4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoic acid?
The InChIKey is NQIUCXYOCUKXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F4O3/c15-9-5-10(16)12(18)13(11(9)17)21-6-7-1-3-8(4-2-7)14(19)20/h1-5H,6H2,(H,19,20).
What are the key properties of 4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoic acid?
4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoic acid has a molecular weight of 300.21 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoic acid is sourced from PubChem (CID 889695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).