5-bromo-2-chloro-6-fluoro-3-methylbenzoic acid

C8H5BrClFO2 — CID 118456895

IUPAC5-bromo-2-chloro-6-fluoro-3-methylbenzoic acid
SMILESCc1cc(Br)c(F)c(C(=O)O)c1Cl
InChIInChI=1S/C8H5BrClFO2/c1-3-2-4(9)7(11)5(6(3)10)8(12)13/h2H,1H3,(H,12,13)
InChIKeyWSRFLCKKRIGQTD-UHFFFAOYSA-N
MW267.48 g/mol
LogP3.25
Rot. Bonds1

About 5-bromo-2-chloro-6-fluoro-3-methylbenzoic acid

5-bromo-2-chloro-6-fluoro-3-methylbenzoic acid (PubChem CID 118456895) has the molecular formula C8H5BrClFO2 and a molecular weight of 267.48 g/mol. Its IUPAC name is 5-bromo-2-chloro-6-fluoro-3-methylbenzoic acid.

Molecular Properties

Compound Name5-bromo-2-chloro-6-fluoro-3-methylbenzoic acid
PubChem CID118456895
Molecular FormulaC8H5BrClFO2
Molecular Weight267.48 g/mol
Exact Mass265.91
IUPAC Name5-bromo-2-chloro-6-fluoro-3-methylbenzoic acid
SMILESCc1cc(Br)c(F)c(C(=O)O)c1Cl
InChIInChI=1S/C8H5BrClFO2/c1-3-2-4(9)7(11)5(6(3)10)8(12)13/h2H,1H3,(H,12,13)
InChIKeyWSRFLCKKRIGQTD-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

3-bromo-2-chloro-6-fluoro-5-methylbenzoic acid
CID 164895101
2-chloro-3,5,6-trifluoroterephthalic acid
CID 87123234
2-chloro-6-fluoro-5-methoxy-3-methylaniline;2-chloro-6-fluoro-5-methoxy-3-methylbenzoic acid
CID 157165383
2,3,5-trichloro-6-fluorobenzoic acid
CID 142663386
2-chloro-6-fluoro-3-methylbenzoic acid
CID 2773668
5-bromo-4-chloro-2-fluoro-3-methylbenzoic acid
CID 53430759
2-amino-4,6-dibromo-3-fluorobenzoic acid
CID 169315421
4-bromo-2,3,6-trifluorobenzoic acid
CID 59889044
2-chloro-4,5,6-trifluoro-3-methylbenzoic acid
CID 90460489
1-(3,5-dibromo-2,6-difluorophenyl)ethanone
CID 131033339
5-bromo-2-chloro-3-fluoro-6-hydroxybenzoic acid
CID 83903185
5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoic acid
CID 90044742

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-6-fluoro-3-methylbenzoic acid?
The IUPAC name of 5-bromo-2-chloro-6-fluoro-3-methylbenzoic acid (CID 118456895) is 5-bromo-2-chloro-6-fluoro-3-methylbenzoic acid.
What is the SMILES notation for 5-bromo-2-chloro-6-fluoro-3-methylbenzoic acid?
The canonical SMILES for 5-bromo-2-chloro-6-fluoro-3-methylbenzoic acid is Cc1cc(Br)c(F)c(C(=O)O)c1Cl.
What is the InChIKey of 5-bromo-2-chloro-6-fluoro-3-methylbenzoic acid?
The InChIKey is WSRFLCKKRIGQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClFO2/c1-3-2-4(9)7(11)5(6(3)10)8(12)13/h2H,1H3,(H,12,13).
What are the key properties of 5-bromo-2-chloro-6-fluoro-3-methylbenzoic acid?
5-bromo-2-chloro-6-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-2-chloro-6-fluoro-3-methylbenzoic acid is sourced from PubChem (CID 118456895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).