3-(2-bromo-3-fluoro-4-methylphenyl)-3-methylbutanoic acid

C12H14BrFO2 — CID 117466912

IUPAC3-(2-bromo-3-fluoro-4-methylphenyl)-3-methylbutanoic acid
SMILESCc1ccc(C(C)(C)CC(=O)O)c(Br)c1F
InChIInChI=1S/C12H14BrFO2/c1-7-4-5-8(10(13)11(7)14)12(2,3)6-9(15)16/h4-5H,6H2,1-3H3,(H,15,16)
InChIKeyCAVJKTZGMRVNCB-UHFFFAOYSA-N
MW289.14 g/mol
LogP3.65
Rot. Bonds3

About 3-(2-bromo-3-fluoro-4-methylphenyl)-3-methylbutanoic acid

3-(2-bromo-3-fluoro-4-methylphenyl)-3-methylbutanoic acid (PubChem CID 117466912) has the molecular formula C12H14BrFO2 and a molecular weight of 289.14 g/mol. Its IUPAC name is 3-(2-bromo-3-fluoro-4-methylphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(2-bromo-3-fluoro-4-methylphenyl)-3-methylbutanoic acid
PubChem CID117466912
Molecular FormulaC12H14BrFO2
Molecular Weight289.14 g/mol
Exact Mass288.02
IUPAC Name3-(2-bromo-3-fluoro-4-methylphenyl)-3-methylbutanoic acid
SMILESCc1ccc(C(C)(C)CC(=O)O)c(Br)c1F
InChIInChI=1S/C12H14BrFO2/c1-7-4-5-8(10(13)11(7)14)12(2,3)6-9(15)16/h4-5H,6H2,1-3H3,(H,15,16)
InChIKeyCAVJKTZGMRVNCB-UHFFFAOYSA-N
XLogP3.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid
CID 117300324
3-(5-bromo-2-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466908
3-(3-bromo-2-fluoro-5-methylphenyl)-3-methylbutanoic acid
CID 117466906
3-(2-fluoro-3,4-dihydroxyphenyl)-3-methylbutanoic acid
CID 117328479
3-(2-chloro-3,4-difluorophenyl)-3-methylbutanoic acid
CID 117374834
3-(3-bromo-5-fluoro-2-methylphenyl)-3-methylbutanoic acid
CID 117466909
3-(4-bromo-2-ethylphenyl)-3-methylbutanoic acid
CID 117459003
3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid
CID 103304887
3-(4-fluoro-1-benzofuran-5-yl)-3-methylbutanoic acid
CID 117344424
3-[2,4-difluoro-3-(methoxymethyl)phenyl]-3-methylbutanoic acid
CID 117398939
3-(3-bromo-5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid
CID 117470099
3-(4-fluoro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117352764

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3-fluoro-4-methylphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(2-bromo-3-fluoro-4-methylphenyl)-3-methylbutanoic acid (CID 117466912) is 3-(2-bromo-3-fluoro-4-methylphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(2-bromo-3-fluoro-4-methylphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(2-bromo-3-fluoro-4-methylphenyl)-3-methylbutanoic acid is Cc1ccc(C(C)(C)CC(=O)O)c(Br)c1F.
What is the InChIKey of 3-(2-bromo-3-fluoro-4-methylphenyl)-3-methylbutanoic acid?
The InChIKey is CAVJKTZGMRVNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO2/c1-7-4-5-8(10(13)11(7)14)12(2,3)6-9(15)16/h4-5H,6H2,1-3H3,(H,15,16).
What are the key properties of 3-(2-bromo-3-fluoro-4-methylphenyl)-3-methylbutanoic acid?
3-(2-bromo-3-fluoro-4-methylphenyl)-3-methylbutanoic acid has a molecular weight of 289.14 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-3-fluoro-4-methylphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117466912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).