2,3,4,5-tetrabromo-6-fluorobenzoic acid

C7HBr4FO2 — CID 11026846

IUPAC2,3,4,5-tetrabromo-6-fluorobenzoic acid
SMILESO=C(O)c1c(F)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C7HBr4FO2/c8-2-1(7(13)14)6(12)5(11)4(10)3(2)9/h(H,13,14)
InChIKeyCMECGNRCADGCTE-UHFFFAOYSA-N
MW455.70 g/mol
LogP4.57
Rot. Bonds1

About 2,3,4,5-tetrabromo-6-fluorobenzoic acid

2,3,4,5-tetrabromo-6-fluorobenzoic acid (PubChem CID 11026846) has the molecular formula C7HBr4FO2 and a molecular weight of 455.70 g/mol. Its IUPAC name is 2,3,4,5-tetrabromo-6-fluorobenzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrabromo-6-fluorobenzoic acid
PubChem CID11026846
Molecular FormulaC7HBr4FO2
Molecular Weight455.70 g/mol
Exact Mass451.67
IUPAC Name2,3,4,5-tetrabromo-6-fluorobenzoic acid
SMILESO=C(O)c1c(F)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C7HBr4FO2/c8-2-1(7(13)14)6(12)5(11)4(10)3(2)9/h(H,13,14)
InChIKeyCMECGNRCADGCTE-UHFFFAOYSA-N
XLogP4.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.70
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-Bromo-2,3,5,6-tetrafluorobenzoic acid
CID 298173
Tetrabromophthalic acid
CID 83638
Tetrabromoterephthalic Acid
CID 224162
2,3,4,5-Tetrabromobenzoic Acid
CID 15709948
2,4-Dibromo-5-fluorobenzoic acid
CID 10968515
2,3,4,5,6-Pentabromobenzoic acid
CID 12346555
3,4,5-Tribromobenzoic acid
CID 458207
2,5-Dibromo-3,6-difluorobenzoic acid
CID 51000180
3,6-Dibromo-2-fluorobenzoic acid
CID 73553482
2,3,5-Tribromo-6-fluorobenzoic acid
CID 134905060
Bis[(2,3,5,6-tetrabromo-4-fluorobenzoyl)oxy]mercury
CID 135046339
2,3,4,5-Tetrabromo-6-(2-ethylhexyl)benzoic acid
CID 22238522

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrabromo-6-fluorobenzoic acid?
The IUPAC name of 2,3,4,5-tetrabromo-6-fluorobenzoic acid (CID 11026846) is 2,3,4,5-tetrabromo-6-fluorobenzoic acid.
What is the SMILES notation for 2,3,4,5-tetrabromo-6-fluorobenzoic acid?
The canonical SMILES for 2,3,4,5-tetrabromo-6-fluorobenzoic acid is O=C(O)c1c(F)c(Br)c(Br)c(Br)c1Br.
What is the InChIKey of 2,3,4,5-tetrabromo-6-fluorobenzoic acid?
The InChIKey is CMECGNRCADGCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HBr4FO2/c8-2-1(7(13)14)6(12)5(11)4(10)3(2)9/h(H,13,14).
What are the key properties of 2,3,4,5-tetrabromo-6-fluorobenzoic acid?
2,3,4,5-tetrabromo-6-fluorobenzoic acid has a molecular weight of 455.70 g/mol, XLogP of 4.57, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrabromo-6-fluorobenzoic acid is sourced from PubChem (CID 11026846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).