4-(6-bromo-3-fluoro-2-methoxyphenyl)butanoic acid

C11H12BrFO3 — CID 117470024

IUPAC4-(6-bromo-3-fluoro-2-methoxyphenyl)butanoic acid
SMILESCOc1c(F)ccc(Br)c1CCCC(=O)O
InChIInChI=1S/C11H12BrFO3/c1-16-11-7(3-2-4-10(14)15)8(12)5-6-9(11)13/h5-6H,2-4H2,1H3,(H,14,15)
InChIKeyJRWPYXCFIUIWOX-UHFFFAOYSA-N
MW291.12 g/mol
LogP3.00
Rot. Bonds5

About 4-(6-bromo-3-fluoro-2-methoxyphenyl)butanoic acid

4-(6-bromo-3-fluoro-2-methoxyphenyl)butanoic acid (PubChem CID 117470024) has the molecular formula C11H12BrFO3 and a molecular weight of 291.12 g/mol. Its IUPAC name is 4-(6-bromo-3-fluoro-2-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-(6-bromo-3-fluoro-2-methoxyphenyl)butanoic acid
PubChem CID117470024
Molecular FormulaC11H12BrFO3
Molecular Weight291.12 g/mol
Exact Mass290.00
IUPAC Name4-(6-bromo-3-fluoro-2-methoxyphenyl)butanoic acid
SMILESCOc1c(F)ccc(Br)c1CCCC(=O)O
InChIInChI=1S/C11H12BrFO3/c1-16-11-7(3-2-4-10(14)15)8(12)5-6-9(11)13/h5-6H,2-4H2,1H3,(H,14,15)
InChIKeyJRWPYXCFIUIWOX-UHFFFAOYSA-N
XLogP3.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.12
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(6-bromo-3-fluoro-2-methoxyphenyl)propan-1-amine
CID 83902095
3-(6-bromo-4-fluoro-2,3-dimethoxyphenyl)propanoic acid
CID 117492104
4-(3-chloro-4-fluoro-2-methoxyphenyl)butanoic acid
CID 117369147
4-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)butanoic acid
CID 117488062
4-(3-fluoro-2-methoxy-5-methylphenyl)butanoic acid
CID 83892522
4-(2-ethyl-5-fluoro-3-methoxy-4-methylphenyl)butanoic acid
CID 117389136
1-bromo-2,4-difluoro-3-methoxybenzene
CID 18371109
ethyl 6-bromo-3-fluoro-2-methoxybenzoate
CID 171010405
3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 83402647
4-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]butanoic acid
CID 117471835
4-[(3,6-difluoro-2-methoxybenzoyl)-methylamino]butanoic acid
CID 119346965
1-bromo-4-fluoro-2,3-dimethoxybenzene
CID 58420229

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-3-fluoro-2-methoxyphenyl)butanoic acid?
The IUPAC name of 4-(6-bromo-3-fluoro-2-methoxyphenyl)butanoic acid (CID 117470024) is 4-(6-bromo-3-fluoro-2-methoxyphenyl)butanoic acid.
What is the SMILES notation for 4-(6-bromo-3-fluoro-2-methoxyphenyl)butanoic acid?
The canonical SMILES for 4-(6-bromo-3-fluoro-2-methoxyphenyl)butanoic acid is COc1c(F)ccc(Br)c1CCCC(=O)O.
What is the InChIKey of 4-(6-bromo-3-fluoro-2-methoxyphenyl)butanoic acid?
The InChIKey is JRWPYXCFIUIWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO3/c1-16-11-7(3-2-4-10(14)15)8(12)5-6-9(11)13/h5-6H,2-4H2,1H3,(H,14,15).
What are the key properties of 4-(6-bromo-3-fluoro-2-methoxyphenyl)butanoic acid?
4-(6-bromo-3-fluoro-2-methoxyphenyl)butanoic acid has a molecular weight of 291.12 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 4-(6-bromo-3-fluoro-2-methoxyphenyl)butanoic acid is sourced from PubChem (CID 117470024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).