2,3,4,5-tetrafluoro-6-(2-methylanilino)benzoic acid

C14H9F4NO2 — CID 4549316

IUPAC2,3,4,5-tetrafluoro-6-(2-methylanilino)benzoic acid
SMILESCc1ccccc1Nc1c(F)c(F)c(F)c(F)c1C(=O)O
InChIInChI=1S/C14H9F4NO2/c1-6-4-2-3-5-7(6)19-13-8(14(20)21)9(15)10(16)11(17)12(13)18/h2-5,19H,1H3,(H,20,21)
InChIKeyZPJUAISAYLNPKH-UHFFFAOYSA-N
MW299.22 g/mol
LogP3.99
Rot. Bonds3

About 2,3,4,5-tetrafluoro-6-(2-methylanilino)benzoic acid

2,3,4,5-tetrafluoro-6-(2-methylanilino)benzoic acid (PubChem CID 4549316) has the molecular formula C14H9F4NO2 and a molecular weight of 299.22 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-6-(2-methylanilino)benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-6-(2-methylanilino)benzoic acid
PubChem CID4549316
Molecular FormulaC14H9F4NO2
Molecular Weight299.22 g/mol
Exact Mass299.06
IUPAC Name2,3,4,5-tetrafluoro-6-(2-methylanilino)benzoic acid
SMILESCc1ccccc1Nc1c(F)c(F)c(F)c(F)c1C(=O)O
InChIInChI=1S/C14H9F4NO2/c1-6-4-2-3-5-7(6)19-13-8(14(20)21)9(15)10(16)11(17)12(13)18/h2-5,19H,1H3,(H,20,21)
InChIKeyZPJUAISAYLNPKH-UHFFFAOYSA-N
XLogP3.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.22
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2,3,4,5-tetrafluoro-6-(2-methylanilino)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 2,3,4,5-tetrafluoro-6-(2-methylanilino)benzoic acid?
The IUPAC name of 2,3,4,5-tetrafluoro-6-(2-methylanilino)benzoic acid (CID 4549316) is 2,3,4,5-tetrafluoro-6-(2-methylanilino)benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrafluoro-6-(2-methylanilino)benzoic acid?
The canonical SMILES for 2,3,4,5-tetrafluoro-6-(2-methylanilino)benzoic acid is Cc1ccccc1Nc1c(F)c(F)c(F)c(F)c1C(=O)O.
What is the InChIKey of 2,3,4,5-tetrafluoro-6-(2-methylanilino)benzoic acid?
The InChIKey is ZPJUAISAYLNPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4NO2/c1-6-4-2-3-5-7(6)19-13-8(14(20)21)9(15)10(16)11(17)12(13)18/h2-5,19H,1H3,(H,20,21).
What are the key properties of 2,3,4,5-tetrafluoro-6-(2-methylanilino)benzoic acid?
2,3,4,5-tetrafluoro-6-(2-methylanilino)benzoic acid has a molecular weight of 299.22 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrafluoro-6-(2-methylanilino)benzoic acid is sourced from PubChem (CID 4549316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).