4-bromo-2,3,6-trifluorobenzoic acid

C7H2BrF3O2 — CID 59889044

IUPAC4-bromo-2,3,6-trifluorobenzoic acid
SMILESO=C(O)c1c(F)cc(Br)c(F)c1F
InChIInChI=1S/C7H2BrF3O2/c8-2-1-3(9)4(7(12)13)6(11)5(2)10/h1H,(H,12,13)
InChIKeyMTBBITIXENCEHJ-UHFFFAOYSA-N
MW254.99 g/mol
LogP2.56
Rot. Bonds1

About 4-bromo-2,3,6-trifluorobenzoic acid

4-bromo-2,3,6-trifluorobenzoic acid (PubChem CID 59889044) has the molecular formula C7H2BrF3O2 and a molecular weight of 254.99 g/mol. Its IUPAC name is 4-bromo-2,3,6-trifluorobenzoic acid.

Molecular Properties

Compound Name4-bromo-2,3,6-trifluorobenzoic acid
PubChem CID59889044
Molecular FormulaC7H2BrF3O2
Molecular Weight254.99 g/mol
Exact Mass253.92
IUPAC Name4-bromo-2,3,6-trifluorobenzoic acid
SMILESO=C(O)c1c(F)cc(Br)c(F)c1F
InChIInChI=1S/C7H2BrF3O2/c8-2-1-3(9)4(7(12)13)6(11)5(2)10/h1H,(H,12,13)
InChIKeyMTBBITIXENCEHJ-UHFFFAOYSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.99
LogP ≤ 52.56
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

2-amino-4,6-dibromo-3-fluorobenzoic acid
CID 169315421
2-amino-4-bromo-6-fluoro-3-hydroxybenzoic acid
CID 54312938
4-bromo-2-fluoronaphthalene-1-carboxylic acid
CID 170334354
6-bromo-2,4-difluoro-3-(hydroxymethyl)benzoic acid
CID 118186627
2-bromo-6-fluoro-4-iodobenzoic acid
CID 74892438
2-bromo-6-fluoro-4-methylbenzoic acid
CID 119019979
2,6-dibromo-3,5-difluorobenzoic acid
CID 119014383
2,3,6-trifluoro-4-(2-oxopropyl)benzoic acid
CID 117335713
2-bromo-4-tert-butyl-6-fluorobenzoic acid
CID 122603855
2-(3-bromo-2,5-difluoro-6-hydroxyphenyl)-2-oxoacetic acid
CID 117450954
5-bromo-2-chloro-3-fluoro-6-hydroxybenzoic acid
CID 83903185
5-bromo-2-chloro-6-fluoro-3-methylbenzoic acid
CID 118456895

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3,6-trifluorobenzoic acid?
The IUPAC name of 4-bromo-2,3,6-trifluorobenzoic acid (CID 59889044) is 4-bromo-2,3,6-trifluorobenzoic acid.
What is the SMILES notation for 4-bromo-2,3,6-trifluorobenzoic acid?
The canonical SMILES for 4-bromo-2,3,6-trifluorobenzoic acid is O=C(O)c1c(F)cc(Br)c(F)c1F.
What is the InChIKey of 4-bromo-2,3,6-trifluorobenzoic acid?
The InChIKey is MTBBITIXENCEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrF3O2/c8-2-1-3(9)4(7(12)13)6(11)5(2)10/h1H,(H,12,13).
What are the key properties of 4-bromo-2,3,6-trifluorobenzoic acid?
4-bromo-2,3,6-trifluorobenzoic acid has a molecular weight of 254.99 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3,6-trifluorobenzoic acid is sourced from PubChem (CID 59889044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).