5-bromo-4-chloro-2-fluoro-3-methylbenzoic acid

C8H5BrClFO2 — CID 53430759

IUPAC5-bromo-4-chloro-2-fluoro-3-methylbenzoic acid
SMILESCc1c(F)c(C(=O)O)cc(Br)c1Cl
InChIInChI=1S/C8H5BrClFO2/c1-3-6(10)5(9)2-4(7(3)11)8(12)13/h2H,1H3,(H,12,13)
InChIKeyVAJOFRCFUWXQDO-UHFFFAOYSA-N
MW267.48 g/mol
LogP3.25
Rot. Bonds1

About 5-bromo-4-chloro-2-fluoro-3-methylbenzoic acid

5-bromo-4-chloro-2-fluoro-3-methylbenzoic acid (PubChem CID 53430759) has the molecular formula C8H5BrClFO2 and a molecular weight of 267.48 g/mol. Its IUPAC name is 5-bromo-4-chloro-2-fluoro-3-methylbenzoic acid.

Molecular Properties

Compound Name5-bromo-4-chloro-2-fluoro-3-methylbenzoic acid
PubChem CID53430759
Molecular FormulaC8H5BrClFO2
Molecular Weight267.48 g/mol
Exact Mass265.91
IUPAC Name5-bromo-4-chloro-2-fluoro-3-methylbenzoic acid
SMILESCc1c(F)c(C(=O)O)cc(Br)c1Cl
InChIInChI=1S/C8H5BrClFO2/c1-3-6(10)5(9)2-4(7(3)11)8(12)13/h2H,1H3,(H,12,13)
InChIKeyVAJOFRCFUWXQDO-UHFFFAOYSA-N
XLogP3.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.48
LogP ≤ 53.25
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-2,4-difluoro-3-methylbenzoic acid
CID 59875256
4,5-dichloro-2-fluoro-3-methylbenzoic acid
CID 155293772
4-bromo-5-chloro-2-fluoro-3-methylbenzoic acid
CID 146235171
2,4,5-trifluoro-3-methylbenzoic acid
CID 11805514
3-chloro-2,5-difluoro-4-methylbenzoic acid
CID 170274339
3-bromo-2-chloro-6-fluoro-5-methylbenzoic acid
CID 164895101
2-amino-5-bromo-3-chloro-4-methylbenzoic acid
CID 122552787
5-bromo-4-chloro-N-[(3,4-difluorophenyl)methyl]-2-fluoro-3-methylbenzamide
CID 171463750
5-chloro-2-fluoro-3-methylbenzoic acid
CID 79002360
5-bromo-2-chloro-6-fluoro-3-methylbenzoic acid
CID 118456895
2-(3-bromo-2,6-difluorophenyl)-4-chlorobenzoic acid
CID 114024727
4-chloro-3-fluoro-2-methylbenzoic acid
CID 15218738

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-2-fluoro-3-methylbenzoic acid?
The IUPAC name of 5-bromo-4-chloro-2-fluoro-3-methylbenzoic acid (CID 53430759) is 5-bromo-4-chloro-2-fluoro-3-methylbenzoic acid.
What is the SMILES notation for 5-bromo-4-chloro-2-fluoro-3-methylbenzoic acid?
The canonical SMILES for 5-bromo-4-chloro-2-fluoro-3-methylbenzoic acid is Cc1c(F)c(C(=O)O)cc(Br)c1Cl.
What is the InChIKey of 5-bromo-4-chloro-2-fluoro-3-methylbenzoic acid?
The InChIKey is VAJOFRCFUWXQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClFO2/c1-3-6(10)5(9)2-4(7(3)11)8(12)13/h2H,1H3,(H,12,13).
What are the key properties of 5-bromo-4-chloro-2-fluoro-3-methylbenzoic acid?
5-bromo-4-chloro-2-fluoro-3-methylbenzoic acid has a molecular weight of 267.48 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-2-fluoro-3-methylbenzoic acid is sourced from PubChem (CID 53430759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).