3-bromo-2,4,5-trifluorobenzoic acid

C7H2BrF3O2 — CID 2783246

IUPAC3-bromo-2,4,5-trifluorobenzoic acid
SMILESO=C(O)c1cc(F)c(F)c(Br)c1F
InChIInChI=1S/C7H2BrF3O2/c8-4-5(10)2(7(12)13)1-3(9)6(4)11/h1H,(H,12,13)
InChIKeyVWVLSESGZBAPHA-UHFFFAOYSA-N
MW254.99 g/mol
LogP2.56
Rot. Bonds1

About 3-bromo-2,4,5-trifluorobenzoic acid

3-bromo-2,4,5-trifluorobenzoic acid (PubChem CID 2783246) has the molecular formula C7H2BrF3O2 and a molecular weight of 254.99 g/mol. Its IUPAC name is 3-bromo-2,4,5-trifluorobenzoic acid.

Molecular Properties

Compound Name3-bromo-2,4,5-trifluorobenzoic acid
PubChem CID2783246
Molecular FormulaC7H2BrF3O2
Molecular Weight254.99 g/mol
Exact Mass253.92
IUPAC Name3-bromo-2,4,5-trifluorobenzoic acid
SMILESO=C(O)c1cc(F)c(F)c(Br)c1F
InChIInChI=1S/C7H2BrF3O2/c8-4-5(10)2(7(12)13)1-3(9)6(4)11/h1H,(H,12,13)
InChIKeyVWVLSESGZBAPHA-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

2,3,4,5-tetrafluorobenzoic acid;tetrahydrofluoride
CID 175062708
2-bromo-3,4-difluorobenzoic acid
CID 22621204
2,4,5-trifluoro-3-methylbenzoic acid
CID 11805514
2,3-difluoro-5-hydroxybenzoic acid
CID 26596765
5-fluorobenzene-1,2,4-tricarboxylic acid
CID 139956779
2-bromo-4-fluoro-5-hydroxybenzoic acid
CID 66545185
5-bromo-3-carbonochloridoyl-2-fluorobenzoic acid
CID 144713812
3-(acetyloxymethyl)-4-bromo-2,5-difluorobenzoic acid
CID 21220442
magnesium;3-bromo-1,2,4,5-tetrafluorobenzene;dibromide
CID 175033297
2,4,5-trifluoro-3-formamidobenzoic acid
CID 168651424
4-bromo-5-chloro-2-fluoro-3-methylbenzoic acid
CID 146235171
2-bromo-4,5-difluorobenzoic acid;2-bromo-4-fluorobenzoic acid
CID 175275604

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,4,5-trifluorobenzoic acid?
The IUPAC name of 3-bromo-2,4,5-trifluorobenzoic acid (CID 2783246) is 3-bromo-2,4,5-trifluorobenzoic acid.
What is the SMILES notation for 3-bromo-2,4,5-trifluorobenzoic acid?
The canonical SMILES for 3-bromo-2,4,5-trifluorobenzoic acid is O=C(O)c1cc(F)c(F)c(Br)c1F.
What is the InChIKey of 3-bromo-2,4,5-trifluorobenzoic acid?
The InChIKey is VWVLSESGZBAPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrF3O2/c8-4-5(10)2(7(12)13)1-3(9)6(4)11/h1H,(H,12,13).
What are the key properties of 3-bromo-2,4,5-trifluorobenzoic acid?
3-bromo-2,4,5-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 3-bromo-2,4,5-trifluorobenzoic acid is sourced from PubChem (CID 2783246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).