2-amino-5-(4-bromo-2,5-dichlorophenoxy)-4-fluorobenzoic acid

C13H7BrCl2FNO3 — CID 107659952

IUPAC2-amino-5-(4-bromo-2,5-dichlorophenoxy)-4-fluorobenzoic acid
SMILESNc1cc(F)c(Oc2cc(Cl)c(Br)cc2Cl)cc1C(=O)O
InChIInChI=1S/C13H7BrCl2FNO3/c14-6-2-8(16)11(3-7(6)15)21-12-1-5(13(19)20)10(18)4-9(12)17/h1-4H,18H2,(H,19,20)
InChIKeyVIENEUWYQLPYLV-UHFFFAOYSA-N
MW395.01 g/mol
LogP4.97
Rot. Bonds3

About 2-amino-5-(4-bromo-2,5-dichlorophenoxy)-4-fluorobenzoic acid

2-amino-5-(4-bromo-2,5-dichlorophenoxy)-4-fluorobenzoic acid (PubChem CID 107659952) has the molecular formula C13H7BrCl2FNO3 and a molecular weight of 395.01 g/mol. Its IUPAC name is 2-amino-5-(4-bromo-2,5-dichlorophenoxy)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-5-(4-bromo-2,5-dichlorophenoxy)-4-fluorobenzoic acid
PubChem CID107659952
Molecular FormulaC13H7BrCl2FNO3
Molecular Weight395.01 g/mol
Exact Mass392.90
IUPAC Name2-amino-5-(4-bromo-2,5-dichlorophenoxy)-4-fluorobenzoic acid
SMILESNc1cc(F)c(Oc2cc(Cl)c(Br)cc2Cl)cc1C(=O)O
InChIInChI=1S/C13H7BrCl2FNO3/c14-6-2-8(16)11(3-7(6)15)21-12-1-5(13(19)20)10(18)4-9(12)17/h1-4H,18H2,(H,19,20)
InChIKeyVIENEUWYQLPYLV-UHFFFAOYSA-N
XLogP4.97
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.01
LogP ≤ 54.97
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

3-amino-4-(4-bromo-2,5-dichlorophenoxy)benzoic acid
CID 107659943
2-(4-bromo-2,5-dichlorophenoxy)-6-fluorobenzoic acid
CID 107661509
2-amino-4-bromo-5-chlorobenzoic acid;oxocopper
CID 159753052
2-amino-5-(2,4-dichlorophenoxy)terephthalic acid
CID 771613
2-amino-5-bromo-4-fluorobenzoic acid;hydrochloride
CID 146196960
2-bromo-6-(4-bromo-2,5-dichlorophenoxy)benzoic acid
CID 107661502
2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidine-5-carboxylic acid
CID 107656699
4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzenecarbothioamide
CID 107658125
3-amino-2-(4-bromo-2,5-dichlorophenoxy)benzamide
CID 107659948
2,5-dibromo-4-chlorobenzoic acid
CID 118497106
methyl 5-amino-2-(4-bromo-2,5-dichlorophenoxy)benzoate
CID 107659951
2-amino-5-bromo-4-fluorobenzamide;2-amino-5-bromo-4-fluorobenzoic acid
CID 158167463

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-bromo-2,5-dichlorophenoxy)-4-fluorobenzoic acid?
The IUPAC name of 2-amino-5-(4-bromo-2,5-dichlorophenoxy)-4-fluorobenzoic acid (CID 107659952) is 2-amino-5-(4-bromo-2,5-dichlorophenoxy)-4-fluorobenzoic acid.
What is the SMILES notation for 2-amino-5-(4-bromo-2,5-dichlorophenoxy)-4-fluorobenzoic acid?
The canonical SMILES for 2-amino-5-(4-bromo-2,5-dichlorophenoxy)-4-fluorobenzoic acid is Nc1cc(F)c(Oc2cc(Cl)c(Br)cc2Cl)cc1C(=O)O.
What is the InChIKey of 2-amino-5-(4-bromo-2,5-dichlorophenoxy)-4-fluorobenzoic acid?
The InChIKey is VIENEUWYQLPYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrCl2FNO3/c14-6-2-8(16)11(3-7(6)15)21-12-1-5(13(19)20)10(18)4-9(12)17/h1-4H,18H2,(H,19,20).
What are the key properties of 2-amino-5-(4-bromo-2,5-dichlorophenoxy)-4-fluorobenzoic acid?
2-amino-5-(4-bromo-2,5-dichlorophenoxy)-4-fluorobenzoic acid has a molecular weight of 395.01 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-bromo-2,5-dichlorophenoxy)-4-fluorobenzoic acid is sourced from PubChem (CID 107659952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).