4-amino-2-[(3-bromo-4-fluorophenyl)methoxy]benzoic acid

C14H11BrFNO3 — CID 106954773

IUPAC4-amino-2-[(3-bromo-4-fluorophenyl)methoxy]benzoic acid
SMILESNc1ccc(C(=O)O)c(OCc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C14H11BrFNO3/c15-11-5-8(1-4-12(11)16)7-20-13-6-9(17)2-3-10(13)14(18)19/h1-6H,7,17H2,(H,18,19)
InChIKeyNUZPKGSGPJMYSN-UHFFFAOYSA-N
MW340.15 g/mol
LogP3.45
Rot. Bonds4

About 4-amino-2-[(3-bromo-4-fluorophenyl)methoxy]benzoic acid

4-amino-2-[(3-bromo-4-fluorophenyl)methoxy]benzoic acid (PubChem CID 106954773) has the molecular formula C14H11BrFNO3 and a molecular weight of 340.15 g/mol. Its IUPAC name is 4-amino-2-[(3-bromo-4-fluorophenyl)methoxy]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[(3-bromo-4-fluorophenyl)methoxy]benzoic acid
PubChem CID106954773
Molecular FormulaC14H11BrFNO3
Molecular Weight340.15 g/mol
Exact Mass338.99
IUPAC Name4-amino-2-[(3-bromo-4-fluorophenyl)methoxy]benzoic acid
SMILESNc1ccc(C(=O)O)c(OCc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C14H11BrFNO3/c15-11-5-8(1-4-12(11)16)7-20-13-6-9(17)2-3-10(13)14(18)19/h1-6H,7,17H2,(H,18,19)
InChIKeyNUZPKGSGPJMYSN-UHFFFAOYSA-N
XLogP3.45
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.15
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-[(3-bromo-4-fluorophenyl)methoxy]benzoic acid
CID 43379961
2-[(3-bromo-4-fluorophenyl)methoxy]-4-fluorobenzoic acid
CID 107014211
2-[(3-bromo-4-fluorophenyl)methoxy]-4-methylbenzoic acid
CID 61037590
4-amino-2-[(3-fluorophenyl)methoxy]benzoic acid
CID 106954877
4-amino-2-[(2,6-difluorophenyl)methoxy]benzoic acid
CID 106954932
4-amino-2-[(4-carbamoylphenyl)methoxy]benzoic acid
CID 106954770
2-[(3-bromo-4-methoxyphenyl)methoxy]-4-chlorobenzoic acid
CID 45286799
4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 106698528
2-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxybenzoic acid
CID 61379650
5-[(2-bromo-5-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 107881254
5-[(2-bromo-4-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 107881036
4-amino-2-[(2,5-dichlorophenyl)methoxy]benzoic acid
CID 106954818

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(3-bromo-4-fluorophenyl)methoxy]benzoic acid?
The IUPAC name of 4-amino-2-[(3-bromo-4-fluorophenyl)methoxy]benzoic acid (CID 106954773) is 4-amino-2-[(3-bromo-4-fluorophenyl)methoxy]benzoic acid.
What is the SMILES notation for 4-amino-2-[(3-bromo-4-fluorophenyl)methoxy]benzoic acid?
The canonical SMILES for 4-amino-2-[(3-bromo-4-fluorophenyl)methoxy]benzoic acid is Nc1ccc(C(=O)O)c(OCc2ccc(F)c(Br)c2)c1.
What is the InChIKey of 4-amino-2-[(3-bromo-4-fluorophenyl)methoxy]benzoic acid?
The InChIKey is NUZPKGSGPJMYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO3/c15-11-5-8(1-4-12(11)16)7-20-13-6-9(17)2-3-10(13)14(18)19/h1-6H,7,17H2,(H,18,19).
What are the key properties of 4-amino-2-[(3-bromo-4-fluorophenyl)methoxy]benzoic acid?
4-amino-2-[(3-bromo-4-fluorophenyl)methoxy]benzoic acid has a molecular weight of 340.15 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(3-bromo-4-fluorophenyl)methoxy]benzoic acid is sourced from PubChem (CID 106954773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).