6-azido-3-bromo-2-fluorobenzoic acid

C7H3BrFN3O2 — CID 169324817

IUPAC6-azido-3-bromo-2-fluorobenzoic acid
SMILES[N-]=[N+]=Nc1ccc(Br)c(F)c1C(=O)O
InChIInChI=1S/C7H3BrFN3O2/c8-3-1-2-4(11-12-10)5(6(3)9)7(13)14/h1-2H,(H,13,14)
InChIKeyRUMTZBIJPCCVFJ-UHFFFAOYSA-N
MW260.02 g/mol
LogP3.23
Rot. Bonds2

About 6-azido-3-bromo-2-fluorobenzoic acid

6-azido-3-bromo-2-fluorobenzoic acid (PubChem CID 169324817) has the molecular formula C7H3BrFN3O2 and a molecular weight of 260.02 g/mol. Its IUPAC name is 6-azido-3-bromo-2-fluorobenzoic acid.

Molecular Properties

Compound Name6-azido-3-bromo-2-fluorobenzoic acid
PubChem CID169324817
Molecular FormulaC7H3BrFN3O2
Molecular Weight260.02 g/mol
Exact Mass258.94
IUPAC Name6-azido-3-bromo-2-fluorobenzoic acid
SMILES[N-]=[N+]=Nc1ccc(Br)c(F)c1C(=O)O
InChIInChI=1S/C7H3BrFN3O2/c8-3-1-2-4(11-12-10)5(6(3)9)7(13)14/h1-2H,(H,13,14)
InChIKeyRUMTZBIJPCCVFJ-UHFFFAOYSA-N
XLogP3.23
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.02
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-azido-4-bromo-3-fluoro-2-(trifluoromethyl)benzene
CID 169326651
2-(6-azido-2-bromo-3-methylphenyl)-2-oxoacetic acid
CID 169326462
2-azido-6-fluoro-4-methylbenzoic acid
CID 169325245
4-azido-3-bromobenzamide
CID 82802325
2-azido-6-chloro-3-fluorobenzoic acid
CID 169325799
3-bromo-6-fluorophthalic acid
CID 164890532
3,6-dibromo-2-fluorobenzamide
CID 121228046
2-azido-1,4-dibromobenzene
CID 139064020
6-bromo-2-fluoro-3-(trifluoromethyl)benzoic acid
CID 10171656
(3-bromo-2,6-difluorophenyl)-phenylmethanone
CID 106941652
6-bromo-2-fluoro-3-(hydroxymethyl)benzoic acid
CID 118186597
1-azido-4-bromo-2,5-difluorobenzene
CID 90298794

Frequently Asked Questions

What is the IUPAC name of 6-azido-3-bromo-2-fluorobenzoic acid?
The IUPAC name of 6-azido-3-bromo-2-fluorobenzoic acid (CID 169324817) is 6-azido-3-bromo-2-fluorobenzoic acid.
What is the SMILES notation for 6-azido-3-bromo-2-fluorobenzoic acid?
The canonical SMILES for 6-azido-3-bromo-2-fluorobenzoic acid is [N-]=[N+]=Nc1ccc(Br)c(F)c1C(=O)O.
What is the InChIKey of 6-azido-3-bromo-2-fluorobenzoic acid?
The InChIKey is RUMTZBIJPCCVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrFN3O2/c8-3-1-2-4(11-12-10)5(6(3)9)7(13)14/h1-2H,(H,13,14).
What are the key properties of 6-azido-3-bromo-2-fluorobenzoic acid?
6-azido-3-bromo-2-fluorobenzoic acid has a molecular weight of 260.02 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azido-3-bromo-2-fluorobenzoic acid is sourced from PubChem (CID 169324817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).