2-(3-bromo-2-fluoro-4-iodophenyl)acetic acid

C8H5BrFIO2 — CID 171001427

IUPAC2-(3-bromo-2-fluoro-4-iodophenyl)acetic acid
SMILESO=C(O)Cc1ccc(I)c(Br)c1F
InChIInChI=1S/C8H5BrFIO2/c9-7-5(11)2-1-4(8(7)10)3-6(12)13/h1-2H,3H2,(H,12,13)
InChIKeyPIYRAWICJAAUTO-UHFFFAOYSA-N
MW358.93 g/mol
LogP2.82
Rot. Bonds2

About 2-(3-bromo-2-fluoro-4-iodophenyl)acetic acid

2-(3-bromo-2-fluoro-4-iodophenyl)acetic acid (PubChem CID 171001427) has the molecular formula C8H5BrFIO2 and a molecular weight of 358.93 g/mol. Its IUPAC name is 2-(3-bromo-2-fluoro-4-iodophenyl)acetic acid.

Molecular Properties

Compound Name2-(3-bromo-2-fluoro-4-iodophenyl)acetic acid
PubChem CID171001427
Molecular FormulaC8H5BrFIO2
Molecular Weight358.93 g/mol
Exact Mass357.85
IUPAC Name2-(3-bromo-2-fluoro-4-iodophenyl)acetic acid
SMILESO=C(O)Cc1ccc(I)c(Br)c1F
InChIInChI=1S/C8H5BrFIO2/c9-7-5(11)2-1-4(8(7)10)3-6(12)13/h1-2H,3H2,(H,12,13)
InChIKeyPIYRAWICJAAUTO-UHFFFAOYSA-N
XLogP2.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.93
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-fluoro-4-iodophenyl)acetic acid?
The IUPAC name of 2-(3-bromo-2-fluoro-4-iodophenyl)acetic acid (CID 171001427) is 2-(3-bromo-2-fluoro-4-iodophenyl)acetic acid.
What is the SMILES notation for 2-(3-bromo-2-fluoro-4-iodophenyl)acetic acid?
The canonical SMILES for 2-(3-bromo-2-fluoro-4-iodophenyl)acetic acid is O=C(O)Cc1ccc(I)c(Br)c1F.
What is the InChIKey of 2-(3-bromo-2-fluoro-4-iodophenyl)acetic acid?
The InChIKey is PIYRAWICJAAUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFIO2/c9-7-5(11)2-1-4(8(7)10)3-6(12)13/h1-2H,3H2,(H,12,13).
What are the key properties of 2-(3-bromo-2-fluoro-4-iodophenyl)acetic acid?
2-(3-bromo-2-fluoro-4-iodophenyl)acetic acid has a molecular weight of 358.93 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-fluoro-4-iodophenyl)acetic acid is sourced from PubChem (CID 171001427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).