3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-2-methylpropanoic acid

C12H14BrFO3 — CID 117490387

IUPAC3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-2-methylpropanoic acid
SMILESCOCc1cc(Br)c(F)c(CC(C)C(=O)O)c1
InChIInChI=1S/C12H14BrFO3/c1-7(12(15)16)3-9-4-8(6-17-2)5-10(13)11(9)14/h4-5,7H,3,6H2,1-2H3,(H,15,16)
InChIKeyLREYAAVPXONLKK-UHFFFAOYSA-N
MW305.14 g/mol
LogP3.00
Rot. Bonds5

About 3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-2-methylpropanoic acid

3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-2-methylpropanoic acid (PubChem CID 117490387) has the molecular formula C12H14BrFO3 and a molecular weight of 305.14 g/mol. Its IUPAC name is 3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-2-methylpropanoic acid
PubChem CID117490387
Molecular FormulaC12H14BrFO3
Molecular Weight305.14 g/mol
Exact Mass304.01
IUPAC Name3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-2-methylpropanoic acid
SMILESCOCc1cc(Br)c(F)c(CC(C)C(=O)O)c1
InChIInChI=1S/C12H14BrFO3/c1-7(12(15)16)3-9-4-8(6-17-2)5-10(13)11(9)14/h4-5,7H,3,6H2,1-2H3,(H,15,16)
InChIKeyLREYAAVPXONLKK-UHFFFAOYSA-N
XLogP3.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.14
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromo-5-ethyl-4-fluorophenyl)-2-methylpropanoic acid
CID 117466920
2-amino-2-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]acetic acid
CID 117471361
3-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-2-methylpropanoic acid
CID 117446921
3-amino-2-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]propanoic acid
CID 117491138
3-(3-bromo-4-fluoro-5-methylphenyl)-2-methylpropanoic acid
CID 84714116
3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 117475605
3-(4-bromo-3-fluoro-2-methoxyphenyl)-2-methylpropanoic acid
CID 117470123
3-(2,4-difluoro-3,5-dimethoxyphenyl)-2-methylpropanoic acid
CID 117404338
3-(2-fluoro-5-hydroxy-3-methylphenyl)-2-methylpropanoic acid
CID 117302913
(2S)-3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid
CID 129411362
3-(5-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 117487959
2-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]propan-1-amine
CID 117441898

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-2-methylpropanoic acid (CID 117490387) is 3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-2-methylpropanoic acid is COCc1cc(Br)c(F)c(CC(C)C(=O)O)c1.
What is the InChIKey of 3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-2-methylpropanoic acid?
The InChIKey is LREYAAVPXONLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO3/c1-7(12(15)16)3-9-4-8(6-17-2)5-10(13)11(9)14/h4-5,7H,3,6H2,1-2H3,(H,15,16).
What are the key properties of 3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-2-methylpropanoic acid?
3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-2-methylpropanoic acid has a molecular weight of 305.14 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 117490387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).