4-(2-bromo-5-fluoro-3-methoxyphenyl)butanoic acid

C11H12BrFO3 — CID 117470028

IUPAC4-(2-bromo-5-fluoro-3-methoxyphenyl)butanoic acid
SMILESCOc1cc(F)cc(CCCC(=O)O)c1Br
InChIInChI=1S/C11H12BrFO3/c1-16-9-6-8(13)5-7(11(9)12)3-2-4-10(14)15/h5-6H,2-4H2,1H3,(H,14,15)
InChIKeyBGIYPQFXMGDSHY-UHFFFAOYSA-N
MW291.12 g/mol
LogP3.00
Rot. Bonds5

About 4-(2-bromo-5-fluoro-3-methoxyphenyl)butanoic acid

4-(2-bromo-5-fluoro-3-methoxyphenyl)butanoic acid (PubChem CID 117470028) has the molecular formula C11H12BrFO3 and a molecular weight of 291.12 g/mol. Its IUPAC name is 4-(2-bromo-5-fluoro-3-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-(2-bromo-5-fluoro-3-methoxyphenyl)butanoic acid
PubChem CID117470028
Molecular FormulaC11H12BrFO3
Molecular Weight291.12 g/mol
Exact Mass290.00
IUPAC Name4-(2-bromo-5-fluoro-3-methoxyphenyl)butanoic acid
SMILESCOc1cc(F)cc(CCCC(=O)O)c1Br
InChIInChI=1S/C11H12BrFO3/c1-16-9-6-8(13)5-7(11(9)12)3-2-4-10(14)15/h5-6H,2-4H2,1H3,(H,14,15)
InChIKeyBGIYPQFXMGDSHY-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-(3-bromo-5-fluoro-2-methoxyphenyl)propanoic acid
CID 84714596
6-(2,5-dihydroxy-4-methoxyphenyl)hexanoic acid
CID 22910786
4-(3-chloro-4-fluoro-5-methoxyphenyl)butanoic acid
CID 117369145
4-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)butanoic acid
CID 117488061
4-(5-chloro-2-ethyl-4-methoxyphenyl)butanoic acid
CID 117395261
4-[2-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 82262809
2-[2-(bromomethyl)-4-fluoro-6-methoxyphenyl]acetic acid
CID 171024915
4-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)butanoic acid
CID 117468920
4-[4-(dimethylamino)-2,5-dimethoxyphenyl]butanoic acid
CID 117421697
4-(3-fluoro-2-methoxy-5-methylphenyl)butanoic acid
CID 83892522
3-(3-carboxypropyl)-4,5-dimethoxybenzoic acid
CID 117424082
4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)butanoic acid
CID 117340504

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5-fluoro-3-methoxyphenyl)butanoic acid?
The IUPAC name of 4-(2-bromo-5-fluoro-3-methoxyphenyl)butanoic acid (CID 117470028) is 4-(2-bromo-5-fluoro-3-methoxyphenyl)butanoic acid.
What is the SMILES notation for 4-(2-bromo-5-fluoro-3-methoxyphenyl)butanoic acid?
The canonical SMILES for 4-(2-bromo-5-fluoro-3-methoxyphenyl)butanoic acid is COc1cc(F)cc(CCCC(=O)O)c1Br.
What is the InChIKey of 4-(2-bromo-5-fluoro-3-methoxyphenyl)butanoic acid?
The InChIKey is BGIYPQFXMGDSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO3/c1-16-9-6-8(13)5-7(11(9)12)3-2-4-10(14)15/h5-6H,2-4H2,1H3,(H,14,15).
What are the key properties of 4-(2-bromo-5-fluoro-3-methoxyphenyl)butanoic acid?
4-(2-bromo-5-fluoro-3-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-(2-bromo-5-fluoro-3-methoxyphenyl)butanoic acid is sourced from PubChem (CID 117470028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).