3-(4-bromo-3-fluoro-2-methoxyphenyl)-2-methylpropanoic acid

C11H12BrFO3 — CID 117470123

IUPAC3-(4-bromo-3-fluoro-2-methoxyphenyl)-2-methylpropanoic acid
SMILESCOc1c(CC(C)C(=O)O)ccc(Br)c1F
InChIInChI=1S/C11H12BrFO3/c1-6(11(14)15)5-7-3-4-8(12)9(13)10(7)16-2/h3-4,6H,5H2,1-2H3,(H,14,15)
InChIKeyHGVZOCZTKKEISO-UHFFFAOYSA-N
MW291.12 g/mol
LogP2.86
Rot. Bonds4

About 3-(4-bromo-3-fluoro-2-methoxyphenyl)-2-methylpropanoic acid

3-(4-bromo-3-fluoro-2-methoxyphenyl)-2-methylpropanoic acid (PubChem CID 117470123) has the molecular formula C11H12BrFO3 and a molecular weight of 291.12 g/mol. Its IUPAC name is 3-(4-bromo-3-fluoro-2-methoxyphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-bromo-3-fluoro-2-methoxyphenyl)-2-methylpropanoic acid
PubChem CID117470123
Molecular FormulaC11H12BrFO3
Molecular Weight291.12 g/mol
Exact Mass290.00
IUPAC Name3-(4-bromo-3-fluoro-2-methoxyphenyl)-2-methylpropanoic acid
SMILESCOc1c(CC(C)C(=O)O)ccc(Br)c1F
InChIInChI=1S/C11H12BrFO3/c1-6(11(14)15)5-7-3-4-8(12)9(13)10(7)16-2/h3-4,6H,5H2,1-2H3,(H,14,15)
InChIKeyHGVZOCZTKKEISO-UHFFFAOYSA-N
XLogP2.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.12
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 103524126
3-(3-bromo-2,4-difluorophenyl)-2-methylpropanoic acid
CID 84811503
3-(2,4-difluoro-3,5-dimethoxyphenyl)-2-methylpropanoic acid
CID 117404338
3-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpropanoic acid
CID 117416062
3-(2-bromo-4-chloro-3-fluorophenyl)-2-methylpropanoic acid
CID 117476290
(2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid
CID 95001496
2-(4-bromo-3-fluoro-2-methoxyphenyl)-2-hydroxyacetic acid
CID 117447207
3-[3-(difluoromethyl)-2-methoxyphenyl]-2-methylpropanoic acid
CID 84704408
3-(3-chloro-2-methoxyphenyl)-2-methylpropanoic acid
CID 82618683
3-(2-hydroxy-3-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 84689070
3-(2-fluoro-4-hydroxy-3-methoxy-5-methylphenyl)-2-methylpropanoic acid
CID 117357352
3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)-2-methylpropanoic acid
CID 117490391

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-fluoro-2-methoxyphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(4-bromo-3-fluoro-2-methoxyphenyl)-2-methylpropanoic acid (CID 117470123) is 3-(4-bromo-3-fluoro-2-methoxyphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-bromo-3-fluoro-2-methoxyphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-bromo-3-fluoro-2-methoxyphenyl)-2-methylpropanoic acid is COc1c(CC(C)C(=O)O)ccc(Br)c1F.
What is the InChIKey of 3-(4-bromo-3-fluoro-2-methoxyphenyl)-2-methylpropanoic acid?
The InChIKey is HGVZOCZTKKEISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO3/c1-6(11(14)15)5-7-3-4-8(12)9(13)10(7)16-2/h3-4,6H,5H2,1-2H3,(H,14,15).
What are the key properties of 3-(4-bromo-3-fluoro-2-methoxyphenyl)-2-methylpropanoic acid?
3-(4-bromo-3-fluoro-2-methoxyphenyl)-2-methylpropanoic acid has a molecular weight of 291.12 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-fluoro-2-methoxyphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 117470123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).