3-(2-bromo-3-fluoro-6-hydroxyphenyl)butanoic acid

C10H10BrFO3 — CID 83904463

IUPAC3-(2-bromo-3-fluoro-6-hydroxyphenyl)butanoic acid
SMILESCC(CC(=O)O)c1c(O)ccc(F)c1Br
InChIInChI=1S/C10H10BrFO3/c1-5(4-8(14)15)9-7(13)3-2-6(12)10(9)11/h2-3,5,13H,4H2,1H3,(H,14,15)
InChIKeyPAKIIITXNUBJAZ-UHFFFAOYSA-N
MW277.09 g/mol
LogP2.87
Rot. Bonds3

About 3-(2-bromo-3-fluoro-6-hydroxyphenyl)butanoic acid

3-(2-bromo-3-fluoro-6-hydroxyphenyl)butanoic acid (PubChem CID 83904463) has the molecular formula C10H10BrFO3 and a molecular weight of 277.09 g/mol. Its IUPAC name is 3-(2-bromo-3-fluoro-6-hydroxyphenyl)butanoic acid.

Molecular Properties

Compound Name3-(2-bromo-3-fluoro-6-hydroxyphenyl)butanoic acid
PubChem CID83904463
Molecular FormulaC10H10BrFO3
Molecular Weight277.09 g/mol
Exact Mass275.98
IUPAC Name3-(2-bromo-3-fluoro-6-hydroxyphenyl)butanoic acid
SMILESCC(CC(=O)O)c1c(O)ccc(F)c1Br
InChIInChI=1S/C10H10BrFO3/c1-5(4-8(14)15)9-7(13)3-2-6(12)10(9)11/h2-3,5,13H,4H2,1H3,(H,14,15)
InChIKeyPAKIIITXNUBJAZ-UHFFFAOYSA-N
XLogP2.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.09
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-Bromo-2-hydroxyphenyl)-3-phenylpropanoic acid
CID 2924532
3-(3-Bromo-2-fluoro-6-hydroxy-5-methylphenyl)propanoic acid
CID 72374565
3-(5-Bromo-2-hydroxy-4-propan-2-ylphenyl)propanoic acid
CID 102100748
2-Bromo-4-fluoro-5-hydroxyphenylacetic acid
CID 59377673
4-Bromo-5-fluoro-2-hydroxyphenylacetic acid
CID 83900315
2-Bromo-3-fluoro-4-hydroxybenzoic acid
CID 107540693
2-(4-Bromo-2-fluoro-6-hydroxyphenyl)acetic acid
CID 118834527
3-Bromo-6-fluoro-2-propan-2-ylphenol
CID 141114284
(3S)-2-bromo-4-(5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid
CID 141158946
Ethyl 3-(2-bromo-3-fluoro-6-hydroxyphenyl)propanoate
CID 155580080
2-(4-Bromo-2-hydroxyphenyl)-5-fluorobenzoic acid
CID 175039635
2-Bromo-3-fluoro-4-hydroxy-5-methylbenzoic acid
CID 175252351

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3-fluoro-6-hydroxyphenyl)butanoic acid?
The IUPAC name of 3-(2-bromo-3-fluoro-6-hydroxyphenyl)butanoic acid (CID 83904463) is 3-(2-bromo-3-fluoro-6-hydroxyphenyl)butanoic acid.
What is the SMILES notation for 3-(2-bromo-3-fluoro-6-hydroxyphenyl)butanoic acid?
The canonical SMILES for 3-(2-bromo-3-fluoro-6-hydroxyphenyl)butanoic acid is CC(CC(=O)O)c1c(O)ccc(F)c1Br.
What is the InChIKey of 3-(2-bromo-3-fluoro-6-hydroxyphenyl)butanoic acid?
The InChIKey is PAKIIITXNUBJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO3/c1-5(4-8(14)15)9-7(13)3-2-6(12)10(9)11/h2-3,5,13H,4H2,1H3,(H,14,15).
What are the key properties of 3-(2-bromo-3-fluoro-6-hydroxyphenyl)butanoic acid?
3-(2-bromo-3-fluoro-6-hydroxyphenyl)butanoic acid has a molecular weight of 277.09 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-3-fluoro-6-hydroxyphenyl)butanoic acid is sourced from PubChem (CID 83904463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).