3-(5-bromo-3-fluoro-2-hydroxyphenyl)prop-2-enoic acid

C9H6BrFO3 — CID 53401819

IUPAC3-(5-bromo-3-fluoro-2-hydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Br)cc(F)c1O
InChIInChI=1S/C9H6BrFO3/c10-6-3-5(1-2-8(12)13)9(14)7(11)4-6/h1-4,14H,(H,12,13)
InChIKeyLXTJNQLAQCGWLY-UHFFFAOYSA-N
MW261.05 g/mol
LogP2.39
Rot. Bonds2

About 3-(5-bromo-3-fluoro-2-hydroxyphenyl)prop-2-enoic acid

3-(5-bromo-3-fluoro-2-hydroxyphenyl)prop-2-enoic acid (PubChem CID 53401819) has the molecular formula C9H6BrFO3 and a molecular weight of 261.05 g/mol. Its IUPAC name is 3-(5-bromo-3-fluoro-2-hydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(5-bromo-3-fluoro-2-hydroxyphenyl)prop-2-enoic acid
PubChem CID53401819
Molecular FormulaC9H6BrFO3
Molecular Weight261.05 g/mol
Exact Mass259.95
IUPAC Name3-(5-bromo-3-fluoro-2-hydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Br)cc(F)c1O
InChIInChI=1S/C9H6BrFO3/c10-6-3-5(1-2-8(12)13)9(14)7(11)4-6/h1-4,14H,(H,12,13)
InChIKeyLXTJNQLAQCGWLY-UHFFFAOYSA-N
XLogP2.39
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.05
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-fluoro-2-hydroxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(5-bromo-3-fluoro-2-hydroxyphenyl)prop-2-enoic acid (CID 53401819) is 3-(5-bromo-3-fluoro-2-hydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(5-bromo-3-fluoro-2-hydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(5-bromo-3-fluoro-2-hydroxyphenyl)prop-2-enoic acid is O=C(O)C=Cc1cc(Br)cc(F)c1O.
What is the InChIKey of 3-(5-bromo-3-fluoro-2-hydroxyphenyl)prop-2-enoic acid?
The InChIKey is LXTJNQLAQCGWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFO3/c10-6-3-5(1-2-8(12)13)9(14)7(11)4-6/h1-4,14H,(H,12,13).
What are the key properties of 3-(5-bromo-3-fluoro-2-hydroxyphenyl)prop-2-enoic acid?
3-(5-bromo-3-fluoro-2-hydroxyphenyl)prop-2-enoic acid has a molecular weight of 261.05 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-fluoro-2-hydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 53401819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).