4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid

C10H9BrF2O3 — CID 117475596

IUPAC4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid
SMILESO=C(O)CCCc1cc(Br)c(O)c(F)c1F
InChIInChI=1S/C10H9BrF2O3/c11-6-4-5(2-1-3-7(14)15)8(12)9(13)10(6)16/h4,16H,1-3H2,(H,14,15)
InChIKeyXQEXVRJEHZXQGT-UHFFFAOYSA-N
MW295.08 g/mol
LogP2.84
Rot. Bonds4

About 4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid

4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid (PubChem CID 117475596) has the molecular formula C10H9BrF2O3 and a molecular weight of 295.08 g/mol. Its IUPAC name is 4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid
PubChem CID117475596
Molecular FormulaC10H9BrF2O3
Molecular Weight295.08 g/mol
Exact Mass293.97
IUPAC Name4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid
SMILESO=C(O)CCCc1cc(Br)c(O)c(F)c1F
InChIInChI=1S/C10H9BrF2O3/c11-6-4-5(2-1-3-7(14)15)8(12)9(13)10(6)16/h4,16H,1-3H2,(H,14,15)
InChIKeyXQEXVRJEHZXQGT-UHFFFAOYSA-N
XLogP2.84
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.08
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid?
The IUPAC name of 4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid (CID 117475596) is 4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid.
What is the SMILES notation for 4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid?
The canonical SMILES for 4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid is O=C(O)CCCc1cc(Br)c(O)c(F)c1F.
What is the InChIKey of 4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid?
The InChIKey is XQEXVRJEHZXQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2O3/c11-6-4-5(2-1-3-7(14)15)8(12)9(13)10(6)16/h4,16H,1-3H2,(H,14,15).
What are the key properties of 4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid?
4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid has a molecular weight of 295.08 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid is sourced from PubChem (CID 117475596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).