5-bromo-2,4-difluoro-3-methylbenzoic acid

C8H5BrF2O2 — CID 59875256

IUPAC5-bromo-2,4-difluoro-3-methylbenzoic acid
SMILESCc1c(F)c(Br)cc(C(=O)O)c1F
InChIInChI=1S/C8H5BrF2O2/c1-3-6(10)4(8(12)13)2-5(9)7(3)11/h2H,1H3,(H,12,13)
InChIKeyKMVMOIZGQOWOHS-UHFFFAOYSA-N
MW251.03 g/mol
LogP2.73
Rot. Bonds1

About 5-bromo-2,4-difluoro-3-methylbenzoic acid

5-bromo-2,4-difluoro-3-methylbenzoic acid (PubChem CID 59875256) has the molecular formula C8H5BrF2O2 and a molecular weight of 251.03 g/mol. Its IUPAC name is 5-bromo-2,4-difluoro-3-methylbenzoic acid.

Molecular Properties

Compound Name5-bromo-2,4-difluoro-3-methylbenzoic acid
PubChem CID59875256
Molecular FormulaC8H5BrF2O2
Molecular Weight251.03 g/mol
Exact Mass249.94
IUPAC Name5-bromo-2,4-difluoro-3-methylbenzoic acid
SMILESCc1c(F)c(Br)cc(C(=O)O)c1F
InChIInChI=1S/C8H5BrF2O2/c1-3-6(10)4(8(12)13)2-5(9)7(3)11/h2H,1H3,(H,12,13)
InChIKeyKMVMOIZGQOWOHS-UHFFFAOYSA-N
XLogP2.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.03
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-chloro-2-fluoro-3-methylbenzoic acid
CID 53430759
2,4,5-trifluoro-3-methylbenzoic acid
CID 11805514
4-bromo-5-chloro-2-fluoro-3-methylbenzoic acid
CID 146235171
2-(5-bromo-4-fluoro-2-methoxy-3-methylphenyl)-2-oxoacetic acid
CID 117469922
2,4-difluoro-5-isocyano-3-methylbenzoic acid
CID 59875259
4,5-dichloro-2-fluoro-3-methylbenzoic acid
CID 155293772
3-bromo-2,5-dimethylbenzoic acid
CID 59238245
3-bromo-2,4,5-trifluorobenzoic acid
CID 2783246
3-fluoro-2,4,5-trimethylbenzoic acid
CID 21472508
2-fluoro-3,4-dimethylbenzoic acid
CID 58240541
3-borono-5-bromo-2-fluorobenzoic acid
CID 44558193
3-chloro-2,5-difluoro-4-methylbenzoic acid
CID 170274339

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,4-difluoro-3-methylbenzoic acid?
The IUPAC name of 5-bromo-2,4-difluoro-3-methylbenzoic acid (CID 59875256) is 5-bromo-2,4-difluoro-3-methylbenzoic acid.
What is the SMILES notation for 5-bromo-2,4-difluoro-3-methylbenzoic acid?
The canonical SMILES for 5-bromo-2,4-difluoro-3-methylbenzoic acid is Cc1c(F)c(Br)cc(C(=O)O)c1F.
What is the InChIKey of 5-bromo-2,4-difluoro-3-methylbenzoic acid?
The InChIKey is KMVMOIZGQOWOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF2O2/c1-3-6(10)4(8(12)13)2-5(9)7(3)11/h2H,1H3,(H,12,13).
What are the key properties of 5-bromo-2,4-difluoro-3-methylbenzoic acid?
5-bromo-2,4-difluoro-3-methylbenzoic acid has a molecular weight of 251.03 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,4-difluoro-3-methylbenzoic acid is sourced from PubChem (CID 59875256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).