3-[3-bromo-4-(fluoromethyl)phenyl]-2,2-dimethylpropanoic acid

C12H14BrFO2 — CID 117466889

IUPAC3-[3-bromo-4-(fluoromethyl)phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(CF)c(Br)c1)C(=O)O
InChIInChI=1S/C12H14BrFO2/c1-12(2,11(15)16)6-8-3-4-9(7-14)10(13)5-8/h3-5H,6-7H2,1-2H3,(H,15,16)
InChIKeyZOJHRNKMMQACDZ-UHFFFAOYSA-N
MW289.14 g/mol
LogP3.57
Rot. Bonds4

About 3-[3-bromo-4-(fluoromethyl)phenyl]-2,2-dimethylpropanoic acid

3-[3-bromo-4-(fluoromethyl)phenyl]-2,2-dimethylpropanoic acid (PubChem CID 117466889) has the molecular formula C12H14BrFO2 and a molecular weight of 289.14 g/mol. Its IUPAC name is 3-[3-bromo-4-(fluoromethyl)phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-bromo-4-(fluoromethyl)phenyl]-2,2-dimethylpropanoic acid
PubChem CID117466889
Molecular FormulaC12H14BrFO2
Molecular Weight289.14 g/mol
Exact Mass288.02
IUPAC Name3-[3-bromo-4-(fluoromethyl)phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(CF)c(Br)c1)C(=O)O
InChIInChI=1S/C12H14BrFO2/c1-12(2,11(15)16)6-8-3-4-9(7-14)10(13)5-8/h3-5H,6-7H2,1-2H3,(H,15,16)
InChIKeyZOJHRNKMMQACDZ-UHFFFAOYSA-N
XLogP3.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[3-bromo-4-(fluoromethyl)phenyl]propanoic acid
CID 84710394
3-(3-bromo-4-butan-2-ylphenyl)-2,2-dimethylpropanoic acid
CID 117498569
3-[3-hydroxy-4-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117321762
3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117325421
2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 117404459
3-[3-chloro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117395219
3-(3-bromo-2-fluoro-5,6-dimethylphenyl)-2,2-dimethylpropanoic acid
CID 117488114
2,2-dimethyl-3-(4-sulfanylphenyl)propanoic acid
CID 3354333
3-[3-bromo-4-(3-hydroxy-2,2-dimethylpropyl)phenyl]-2,2-dimethylpropan-1-ol
CID 21312579
methyl 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanoate
CID 117275044
3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid
CID 158706666
3-(3-iodophenyl)-2,2-dimethylpropanoic acid
CID 138508187

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-(fluoromethyl)phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-bromo-4-(fluoromethyl)phenyl]-2,2-dimethylpropanoic acid (CID 117466889) is 3-[3-bromo-4-(fluoromethyl)phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-bromo-4-(fluoromethyl)phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-bromo-4-(fluoromethyl)phenyl]-2,2-dimethylpropanoic acid is CC(C)(Cc1ccc(CF)c(Br)c1)C(=O)O.
What is the InChIKey of 3-[3-bromo-4-(fluoromethyl)phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is ZOJHRNKMMQACDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO2/c1-12(2,11(15)16)6-8-3-4-9(7-14)10(13)5-8/h3-5H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 3-[3-bromo-4-(fluoromethyl)phenyl]-2,2-dimethylpropanoic acid?
3-[3-bromo-4-(fluoromethyl)phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 289.14 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-(fluoromethyl)phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117466889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).