2-(3-amino-4-bromo-5-fluorophenyl)acetic acid

C8H7BrFNO2 — CID 131517658

IUPAC2-(3-amino-4-bromo-5-fluorophenyl)acetic acid
SMILESNc1cc(CC(=O)O)cc(F)c1Br
InChIInChI=1S/C8H7BrFNO2/c9-8-5(10)1-4(2-6(8)11)3-7(12)13/h1-2H,3,11H2,(H,12,13)
InChIKeyJTZHTDVTDGOUIJ-UHFFFAOYSA-N
MW248.05 g/mol
LogP1.80
Rot. Bonds2

About 2-(3-amino-4-bromo-5-fluorophenyl)acetic acid

2-(3-amino-4-bromo-5-fluorophenyl)acetic acid (PubChem CID 131517658) has the molecular formula C8H7BrFNO2 and a molecular weight of 248.05 g/mol. Its IUPAC name is 2-(3-amino-4-bromo-5-fluorophenyl)acetic acid.

Molecular Properties

Compound Name2-(3-amino-4-bromo-5-fluorophenyl)acetic acid
PubChem CID131517658
Molecular FormulaC8H7BrFNO2
Molecular Weight248.05 g/mol
Exact Mass246.96
IUPAC Name2-(3-amino-4-bromo-5-fluorophenyl)acetic acid
SMILESNc1cc(CC(=O)O)cc(F)c1Br
InChIInChI=1S/C8H7BrFNO2/c9-8-5(10)1-4(2-6(8)11)3-7(12)13/h1-2H,3,11H2,(H,12,13)
InChIKeyJTZHTDVTDGOUIJ-UHFFFAOYSA-N
XLogP1.80
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.05
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-amino-4,5-dibromophenyl)acetic acid
CID 171033980
2-(3-amino-4-bromo-5-chlorophenyl)acetic acid
CID 131299172
2-(4-bromo-3-fluoro-5-nitrophenyl)acetic acid
CID 118827340
2-(3-amino-5-bromo-4-chlorophenyl)acetic acid
CID 131299171
2-(3-bromo-4-chloro-5-fluorophenyl)acetic acid
CID 83902718
2-(3,5-diamino-4-chlorophenyl)acetic acid
CID 70542529
2-(2-amino-4-bromo-5-fluorophenyl)acetic acid
CID 131517676
2-(2-amino-4,6-difluorophenyl)acetic acid
CID 121232026
2-(4-amino-2-fluoro-5-methylphenyl)acetic acid
CID 91755180
2-(3,4-diamino-5-methylphenyl)acetic acid
CID 171013665
CID 6330703
CID 6330703
2-(4-acetyl-3-amino-5-methylphenyl)acetic acid
CID 54067332

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-bromo-5-fluorophenyl)acetic acid?
The IUPAC name of 2-(3-amino-4-bromo-5-fluorophenyl)acetic acid (CID 131517658) is 2-(3-amino-4-bromo-5-fluorophenyl)acetic acid.
What is the SMILES notation for 2-(3-amino-4-bromo-5-fluorophenyl)acetic acid?
The canonical SMILES for 2-(3-amino-4-bromo-5-fluorophenyl)acetic acid is Nc1cc(CC(=O)O)cc(F)c1Br.
What is the InChIKey of 2-(3-amino-4-bromo-5-fluorophenyl)acetic acid?
The InChIKey is JTZHTDVTDGOUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrFNO2/c9-8-5(10)1-4(2-6(8)11)3-7(12)13/h1-2H,3,11H2,(H,12,13).
What are the key properties of 2-(3-amino-4-bromo-5-fluorophenyl)acetic acid?
2-(3-amino-4-bromo-5-fluorophenyl)acetic acid has a molecular weight of 248.05 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-bromo-5-fluorophenyl)acetic acid is sourced from PubChem (CID 131517658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).