2-bromo-6-fluoro-4-methylbenzoic acid

C8H6BrFO2 — CID 119019979

IUPAC2-bromo-6-fluoro-4-methylbenzoic acid
SMILESCc1cc(F)c(C(=O)O)c(Br)c1
InChIInChI=1S/C8H6BrFO2/c1-4-2-5(9)7(8(11)12)6(10)3-4/h2-3H,1H3,(H,11,12)
InChIKeyRYGYAJDEBNPLCW-UHFFFAOYSA-N
MW233.04 g/mol
LogP2.59
Rot. Bonds1

About 2-bromo-6-fluoro-4-methylbenzoic acid

2-bromo-6-fluoro-4-methylbenzoic acid (PubChem CID 119019979) has the molecular formula C8H6BrFO2 and a molecular weight of 233.04 g/mol. Its IUPAC name is 2-bromo-6-fluoro-4-methylbenzoic acid.

Molecular Properties

Compound Name2-bromo-6-fluoro-4-methylbenzoic acid
PubChem CID119019979
Molecular FormulaC8H6BrFO2
Molecular Weight233.04 g/mol
Exact Mass231.95
IUPAC Name2-bromo-6-fluoro-4-methylbenzoic acid
SMILESCc1cc(F)c(C(=O)O)c(Br)c1
InChIInChI=1S/C8H6BrFO2/c1-4-2-5(9)7(8(11)12)6(10)3-4/h2-3H,1H3,(H,11,12)
InChIKeyRYGYAJDEBNPLCW-UHFFFAOYSA-N
XLogP2.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.04
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-1-(2-bromo-6-fluoro-4-methylphenyl)ethanone
CID 131293210
2-bromo-4-tert-butyl-6-fluorobenzoic acid
CID 122603855
2-bromo-6-fluoro-4-iodobenzoic acid
CID 74892438
2-bromo-6-methoxy-4-methylbenzoic acid
CID 84802763
2-fluoro-4-methyl-6-methylsulfonylbenzoic acid
CID 118231631
3-bromo-2,5-dimethylbenzoic acid
CID 59238245
4-bromo-2,3,6-trifluorobenzoic acid
CID 59889044
2,6-difluoro-4-methylbenzoate
CID 86307703
1-bromo-3-fluoro-2,5-dimethylbenzene
CID 20799393
2-azido-6-fluoro-4-methylbenzoic acid
CID 169325245
2-amino-3-bromo-5-methylbenzoic acid
CID 2774400
2,6-dibromo-3,5-difluorobenzoic acid
CID 119014383

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-fluoro-4-methylbenzoic acid?
The IUPAC name of 2-bromo-6-fluoro-4-methylbenzoic acid (CID 119019979) is 2-bromo-6-fluoro-4-methylbenzoic acid.
What is the SMILES notation for 2-bromo-6-fluoro-4-methylbenzoic acid?
The canonical SMILES for 2-bromo-6-fluoro-4-methylbenzoic acid is Cc1cc(F)c(C(=O)O)c(Br)c1.
What is the InChIKey of 2-bromo-6-fluoro-4-methylbenzoic acid?
The InChIKey is RYGYAJDEBNPLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFO2/c1-4-2-5(9)7(8(11)12)6(10)3-4/h2-3H,1H3,(H,11,12).
What are the key properties of 2-bromo-6-fluoro-4-methylbenzoic acid?
2-bromo-6-fluoro-4-methylbenzoic acid has a molecular weight of 233.04 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-fluoro-4-methylbenzoic acid is sourced from PubChem (CID 119019979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).