2-amino-4,6-dibromo-3-fluorobenzoic acid

C7H4Br2FNO2 — CID 169315421

IUPAC2-amino-4,6-dibromo-3-fluorobenzoic acid
SMILESNc1c(F)c(Br)cc(Br)c1C(=O)O
InChIInChI=1S/C7H4Br2FNO2/c8-2-1-3(9)5(10)6(11)4(2)7(12)13/h1H,11H2,(H,12,13)
InChIKeyINPSJGVDDFCPDQ-UHFFFAOYSA-N
MW312.92 g/mol
LogP2.63
Rot. Bonds1

About 2-amino-4,6-dibromo-3-fluorobenzoic acid

2-amino-4,6-dibromo-3-fluorobenzoic acid (PubChem CID 169315421) has the molecular formula C7H4Br2FNO2 and a molecular weight of 312.92 g/mol. Its IUPAC name is 2-amino-4,6-dibromo-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-4,6-dibromo-3-fluorobenzoic acid
PubChem CID169315421
Molecular FormulaC7H4Br2FNO2
Molecular Weight312.92 g/mol
Exact Mass310.86
IUPAC Name2-amino-4,6-dibromo-3-fluorobenzoic acid
SMILESNc1c(F)c(Br)cc(Br)c1C(=O)O
InChIInChI=1S/C7H4Br2FNO2/c8-2-1-3(9)5(10)6(11)4(2)7(12)13/h1H,11H2,(H,12,13)
InChIKeyINPSJGVDDFCPDQ-UHFFFAOYSA-N
XLogP2.63
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.92
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-bromo-4-fluorobenzoic acid
CID 122237255
4-bromo-2,3,6-trifluorobenzoic acid
CID 59889044
2-amino-4-bromo-6-fluoro-3-hydroxybenzoic acid
CID 54312938
3-amino-5-bromo-4-fluorobenzoic acid
CID 74891884
2-amino-4,6-dibromobenzoic acid
CID 12868557
2-amino-3,4,5,6-tetrafluorobenzoic acid
CID 139081576
1-(3,5-dibromo-2,6-difluorophenyl)ethanone
CID 131033339
2-amino-4-bromo-3-fluorobenzoic acid;ethane
CID 170732130
4-amino-2-bromo-6-iodobenzoic acid
CID 166642106
6-bromo-2,4-difluoro-3-(hydroxymethyl)benzoic acid
CID 118186627
5-bromo-2-chloro-6-fluoro-3-methylbenzoic acid
CID 118456895
3-amino-2,4-difluoro-6-hydroxybenzoic acid
CID 84770911

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,6-dibromo-3-fluorobenzoic acid?
The IUPAC name of 2-amino-4,6-dibromo-3-fluorobenzoic acid (CID 169315421) is 2-amino-4,6-dibromo-3-fluorobenzoic acid.
What is the SMILES notation for 2-amino-4,6-dibromo-3-fluorobenzoic acid?
The canonical SMILES for 2-amino-4,6-dibromo-3-fluorobenzoic acid is Nc1c(F)c(Br)cc(Br)c1C(=O)O.
What is the InChIKey of 2-amino-4,6-dibromo-3-fluorobenzoic acid?
The InChIKey is INPSJGVDDFCPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Br2FNO2/c8-2-1-3(9)5(10)6(11)4(2)7(12)13/h1H,11H2,(H,12,13).
What are the key properties of 2-amino-4,6-dibromo-3-fluorobenzoic acid?
2-amino-4,6-dibromo-3-fluorobenzoic acid has a molecular weight of 312.92 g/mol, XLogP of 2.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,6-dibromo-3-fluorobenzoic acid is sourced from PubChem (CID 169315421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).