3-(3-bromo-2-fluoro-5-methylphenyl)-3-methylbutanoic acid

C12H14BrFO2 — CID 117466906

IUPAC3-(3-bromo-2-fluoro-5-methylphenyl)-3-methylbutanoic acid
SMILESCc1cc(Br)c(F)c(C(C)(C)CC(=O)O)c1
InChIInChI=1S/C12H14BrFO2/c1-7-4-8(11(14)9(13)5-7)12(2,3)6-10(15)16/h4-5H,6H2,1-3H3,(H,15,16)
InChIKeyBXPBQQAIDNDLPT-UHFFFAOYSA-N
MW289.14 g/mol
LogP3.65
Rot. Bonds3

About 3-(3-bromo-2-fluoro-5-methylphenyl)-3-methylbutanoic acid

3-(3-bromo-2-fluoro-5-methylphenyl)-3-methylbutanoic acid (PubChem CID 117466906) has the molecular formula C12H14BrFO2 and a molecular weight of 289.14 g/mol. Its IUPAC name is 3-(3-bromo-2-fluoro-5-methylphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(3-bromo-2-fluoro-5-methylphenyl)-3-methylbutanoic acid
PubChem CID117466906
Molecular FormulaC12H14BrFO2
Molecular Weight289.14 g/mol
Exact Mass288.02
IUPAC Name3-(3-bromo-2-fluoro-5-methylphenyl)-3-methylbutanoic acid
SMILESCc1cc(Br)c(F)c(C(C)(C)CC(=O)O)c1
InChIInChI=1S/C12H14BrFO2/c1-7-4-8(11(14)9(13)5-7)12(2,3)6-10(15)16/h4-5H,6H2,1-3H3,(H,15,16)
InChIKeyBXPBQQAIDNDLPT-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-bromo-3-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466912
3-(3-bromo-5-fluoro-2-methylphenyl)-3-methylbutanoic acid
CID 117466909
3-(5-bromo-2-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466908
3-(3-bromo-5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid
CID 117470099
3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid
CID 103304887
3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid
CID 117300324
3-(3-bromo-5-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466917
3-[2,3-difluoro-5-(1-fluoroethyl)phenyl]-3-methylbutanoic acid
CID 117404445
3-[2,3-difluoro-5-(methoxymethyl)phenyl]-3-methylbutanoic acid
CID 117398938
3-(6-bromo-4-fluoro-2,3-dihydroxyphenyl)-3-methylbutanoic acid
CID 117492121
1-(3-bromo-2-fluoro-5-methylphenyl)propan-2-one
CID 84704825
3-(6-bromo-3-chloro-2-fluorophenyl)-3-methylbutanoic acid
CID 117494264

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-fluoro-5-methylphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(3-bromo-2-fluoro-5-methylphenyl)-3-methylbutanoic acid (CID 117466906) is 3-(3-bromo-2-fluoro-5-methylphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(3-bromo-2-fluoro-5-methylphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(3-bromo-2-fluoro-5-methylphenyl)-3-methylbutanoic acid is Cc1cc(Br)c(F)c(C(C)(C)CC(=O)O)c1.
What is the InChIKey of 3-(3-bromo-2-fluoro-5-methylphenyl)-3-methylbutanoic acid?
The InChIKey is BXPBQQAIDNDLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO2/c1-7-4-8(11(14)9(13)5-7)12(2,3)6-10(15)16/h4-5H,6H2,1-3H3,(H,15,16).
What are the key properties of 3-(3-bromo-2-fluoro-5-methylphenyl)-3-methylbutanoic acid?
3-(3-bromo-2-fluoro-5-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-(3-bromo-2-fluoro-5-methylphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117466906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).