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

C8H5BrClFO2 — CID 164895101

IUPAC3-bromo-2-chloro-6-fluoro-5-methylbenzoic acid
SMILESCc1cc(Br)c(Cl)c(C(=O)O)c1F
InChIInChI=1S/C8H5BrClFO2/c1-3-2-4(9)6(10)5(7(3)11)8(12)13/h2H,1H3,(H,12,13)
InChIKeyLKARWXVSUHFXSZ-UHFFFAOYSA-N
MW267.48 g/mol
LogP3.25
Rot. Bonds1

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

3-bromo-2-chloro-6-fluoro-5-methylbenzoic acid (PubChem CID 164895101) has the molecular formula C8H5BrClFO2 and a molecular weight of 267.48 g/mol. Its IUPAC name is 3-bromo-2-chloro-6-fluoro-5-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-2-chloro-6-fluoro-5-methylbenzoic acid
PubChem CID164895101
Molecular FormulaC8H5BrClFO2
Molecular Weight267.48 g/mol
Exact Mass265.91
IUPAC Name3-bromo-2-chloro-6-fluoro-5-methylbenzoic acid
SMILESCc1cc(Br)c(Cl)c(C(=O)O)c1F
InChIInChI=1S/C8H5BrClFO2/c1-3-2-4(9)6(10)5(7(3)11)8(12)13/h2H,1H3,(H,12,13)
InChIKeyLKARWXVSUHFXSZ-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-chloro-6-fluoro-3-methylbenzoic acid
CID 118456895
1,3-dibromo-2-chloro-4-fluoro-5-methylbenzene
CID 171366880
5-bromo-4-chloro-2-fluoro-3-methylbenzoic acid
CID 53430759
2-chloro-3,5,6-trifluoroterephthalic acid
CID 87123234
2,3,5-trichloro-6-fluorobenzoic acid
CID 142663386
ethane;2,3,5,6-tetrafluoroterephthalic acid
CID 142538632
2-chloro-4,5,6-trifluoro-3-methylbenzoic acid
CID 90460489
5-bromo-2-chloro-3-fluoro-6-hydroxybenzoic acid
CID 83903185
5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoic acid
CID 90044742
4-bromo-2-fluoro-3-methyl-6-sulfanylbenzoic acid
CID 176895908
2-chloro-6-fluoro-3-methylbenzoic acid
CID 2773668
5-chloro-2-fluoro-3-methylbenzoic acid
CID 79002360

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-6-fluoro-5-methylbenzoic acid?
The IUPAC name of 3-bromo-2-chloro-6-fluoro-5-methylbenzoic acid (CID 164895101) is 3-bromo-2-chloro-6-fluoro-5-methylbenzoic acid.
What is the SMILES notation for 3-bromo-2-chloro-6-fluoro-5-methylbenzoic acid?
The canonical SMILES for 3-bromo-2-chloro-6-fluoro-5-methylbenzoic acid is Cc1cc(Br)c(Cl)c(C(=O)O)c1F.
What is the InChIKey of 3-bromo-2-chloro-6-fluoro-5-methylbenzoic acid?
The InChIKey is LKARWXVSUHFXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClFO2/c1-3-2-4(9)6(10)5(7(3)11)8(12)13/h2H,1H3,(H,12,13).
What are the key properties of 3-bromo-2-chloro-6-fluoro-5-methylbenzoic acid?
3-bromo-2-chloro-6-fluoro-5-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 3-bromo-2-chloro-6-fluoro-5-methylbenzoic acid is sourced from PubChem (CID 164895101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).