2-amino-3-fluoro-6-(2,4,5-trichlorophenoxy)benzoic acid

C13H7Cl3FNO3 — CID 83206717

IUPAC2-amino-3-fluoro-6-(2,4,5-trichlorophenoxy)benzoic acid
SMILESNc1c(F)ccc(Oc2cc(Cl)c(Cl)cc2Cl)c1C(=O)O
InChIInChI=1S/C13H7Cl3FNO3/c14-5-3-7(16)10(4-6(5)15)21-9-2-1-8(17)12(18)11(9)13(19)20/h1-4H,18H2,(H,19,20)
InChIKeyQHCXSNQYGFZNIZ-UHFFFAOYSA-N
MW350.56 g/mol
LogP4.86
Rot. Bonds3

About 2-amino-3-fluoro-6-(2,4,5-trichlorophenoxy)benzoic acid

2-amino-3-fluoro-6-(2,4,5-trichlorophenoxy)benzoic acid (PubChem CID 83206717) has the molecular formula C13H7Cl3FNO3 and a molecular weight of 350.56 g/mol. Its IUPAC name is 2-amino-3-fluoro-6-(2,4,5-trichlorophenoxy)benzoic acid.

Molecular Properties

Compound Name2-amino-3-fluoro-6-(2,4,5-trichlorophenoxy)benzoic acid
PubChem CID83206717
Molecular FormulaC13H7Cl3FNO3
Molecular Weight350.56 g/mol
Exact Mass348.95
IUPAC Name2-amino-3-fluoro-6-(2,4,5-trichlorophenoxy)benzoic acid
SMILESNc1c(F)ccc(Oc2cc(Cl)c(Cl)cc2Cl)c1C(=O)O
InChIInChI=1S/C13H7Cl3FNO3/c14-5-3-7(16)10(4-6(5)15)21-9-2-1-8(17)12(18)11(9)13(19)20/h1-4H,18H2,(H,19,20)
InChIKeyQHCXSNQYGFZNIZ-UHFFFAOYSA-N
XLogP4.86
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.56
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-(2,3-dichlorophenoxy)-3-fluorobenzoic acid
CID 83214912
2-amino-6-(4-chloro-3-methylphenoxy)-3-fluorobenzoic acid
CID 83214998
2-amino-3-fluoro-6-(2-iodophenoxy)benzoic acid
CID 83215477
2-amino-3-fluoro-6-(2-methylsulfanylphenoxy)benzoic acid
CID 83215087
2-amino-6-(2-ethoxyphenoxy)-3-fluorobenzoic acid
CID 83206714
2-(4-bromo-2,5-dichlorophenoxy)-6-fluorobenzoic acid
CID 107661509
2-amino-3-(2,4-dichlorophenoxy)benzoic acid
CID 113333260
2-amino-6-cyclobutyloxy-3-fluorobenzoic acid
CID 83215642
2-amino-6-(3,4-dichlorophenyl)sulfanyl-3-fluorobenzoic acid
CID 83207330
2-amino-5-(2,4-dichlorophenoxy)terephthalic acid
CID 771613
2-amino-3-fluoro-6-(4-methylpentan-2-yloxy)benzoic acid
CID 83215718
2-amino-5-(4-bromo-2,5-dichlorophenoxy)-4-fluorobenzoic acid
CID 107659952

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-6-(2,4,5-trichlorophenoxy)benzoic acid?
The IUPAC name of 2-amino-3-fluoro-6-(2,4,5-trichlorophenoxy)benzoic acid (CID 83206717) is 2-amino-3-fluoro-6-(2,4,5-trichlorophenoxy)benzoic acid.
What is the SMILES notation for 2-amino-3-fluoro-6-(2,4,5-trichlorophenoxy)benzoic acid?
The canonical SMILES for 2-amino-3-fluoro-6-(2,4,5-trichlorophenoxy)benzoic acid is Nc1c(F)ccc(Oc2cc(Cl)c(Cl)cc2Cl)c1C(=O)O.
What is the InChIKey of 2-amino-3-fluoro-6-(2,4,5-trichlorophenoxy)benzoic acid?
The InChIKey is QHCXSNQYGFZNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3FNO3/c14-5-3-7(16)10(4-6(5)15)21-9-2-1-8(17)12(18)11(9)13(19)20/h1-4H,18H2,(H,19,20).
What are the key properties of 2-amino-3-fluoro-6-(2,4,5-trichlorophenoxy)benzoic acid?
2-amino-3-fluoro-6-(2,4,5-trichlorophenoxy)benzoic acid has a molecular weight of 350.56 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-6-(2,4,5-trichlorophenoxy)benzoic acid is sourced from PubChem (CID 83206717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).