2-bromo-4,5-difluorobenzoic acid;2-bromo-4-fluorobenzoic acid

C14H7Br2F3O4 — CID 175275604

IUPAC2-bromo-4,5-difluorobenzoic acid;2-bromo-4-fluorobenzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1Br.O=C(O)c1ccc(F)cc1Br
InChIInChI=1S/C7H3BrF2O2.C7H4BrFO2/c8-4-2-6(10)5(9)1-3(4)7(11)12;8-6-3-4(9)1-2-5(6)7(10)11/h1-2H,(H,11,12);1-3H,(H,10,11)
InChIKeyKTGRFQVHNJLBMG-UHFFFAOYSA-N
MW456.01 g/mol
LogP4.71
Rot. Bonds2

About 2-bromo-4,5-difluorobenzoic acid;2-bromo-4-fluorobenzoic acid

2-bromo-4,5-difluorobenzoic acid;2-bromo-4-fluorobenzoic acid (PubChem CID 175275604) has the molecular formula C14H7Br2F3O4 and a molecular weight of 456.01 g/mol. Its IUPAC name is 2-bromo-4,5-difluorobenzoic acid;2-bromo-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-4,5-difluorobenzoic acid;2-bromo-4-fluorobenzoic acid
PubChem CID175275604
Molecular FormulaC14H7Br2F3O4
Molecular Weight456.01 g/mol
Exact Mass453.87
IUPAC Name2-bromo-4,5-difluorobenzoic acid;2-bromo-4-fluorobenzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1Br.O=C(O)c1ccc(F)cc1Br
InChIInChI=1S/C7H3BrF2O2.C7H4BrFO2/c8-4-2-6(10)5(9)1-3(4)7(11)12;8-6-3-4(9)1-2-5(6)7(10)11/h1-2H,(H,11,12);1-3H,(H,10,11)
InChIKeyKTGRFQVHNJLBMG-UHFFFAOYSA-N
XLogP4.71
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.01
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-4-fluorophenyl)-(2,4-difluorophenyl)methanone
CID 43160008
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CID 107282547
2-bromo-4-fluoro-5-hydroxybenzoic acid
CID 66545185
2,4-dibromobenzoic acid
CID 11896
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CID 114978563
2-bromo-4-fluorobenzohydrazide
CID 16780865
2,4-difluorobenzoic acid;2,5-difluorobenzoic acid
CID 161054103
2-bromo-4-(4-bromo-3-fluorophenoxy)benzoic acid
CID 107282562
2-bromo-4-fluoro-N-phenylbenzamide
CID 17461201
2-bromo-N-(2,5-difluorophenyl)-4-fluorobenzamide
CID 24710516
2-amino-1-(2-bromo-4-fluorophenyl)propan-1-one
CID 84705510
2-bromoterephthalic acid;dihydrochloride
CID 175123722

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,5-difluorobenzoic acid;2-bromo-4-fluorobenzoic acid?
The IUPAC name of 2-bromo-4,5-difluorobenzoic acid;2-bromo-4-fluorobenzoic acid (CID 175275604) is 2-bromo-4,5-difluorobenzoic acid;2-bromo-4-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-4,5-difluorobenzoic acid;2-bromo-4-fluorobenzoic acid?
The canonical SMILES for 2-bromo-4,5-difluorobenzoic acid;2-bromo-4-fluorobenzoic acid is O=C(O)c1cc(F)c(F)cc1Br.O=C(O)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4,5-difluorobenzoic acid;2-bromo-4-fluorobenzoic acid?
The InChIKey is KTGRFQVHNJLBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrF2O2.C7H4BrFO2/c8-4-2-6(10)5(9)1-3(4)7(11)12;8-6-3-4(9)1-2-5(6)7(10)11/h1-2H,(H,11,12);1-3H,(H,10,11).
What are the key properties of 2-bromo-4,5-difluorobenzoic acid;2-bromo-4-fluorobenzoic acid?
2-bromo-4,5-difluorobenzoic acid;2-bromo-4-fluorobenzoic acid has a molecular weight of 456.01 g/mol, XLogP of 4.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,5-difluorobenzoic acid;2-bromo-4-fluorobenzoic acid is sourced from PubChem (CID 175275604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).