2-[5-fluoro-2-(iodomethyl)phenyl]acetic acid

C9H8FIO2 — CID 91883853

IUPAC2-[5-fluoro-2-(iodomethyl)phenyl]acetic acid
SMILESO=C(O)Cc1cc(F)ccc1CI
InChIInChI=1S/C9H8FIO2/c10-8-2-1-6(5-11)7(3-8)4-9(12)13/h1-3H,4-5H2,(H,12,13)
InChIKeyKTJGQSVIUDAESU-UHFFFAOYSA-N
MW294.06 g/mol
LogP2.39
Rot. Bonds3

About 2-[5-fluoro-2-(iodomethyl)phenyl]acetic acid

2-[5-fluoro-2-(iodomethyl)phenyl]acetic acid (PubChem CID 91883853) has the molecular formula C9H8FIO2 and a molecular weight of 294.06 g/mol. Its IUPAC name is 2-[5-fluoro-2-(iodomethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-(iodomethyl)phenyl]acetic acid
PubChem CID91883853
Molecular FormulaC9H8FIO2
Molecular Weight294.06 g/mol
Exact Mass293.96
IUPAC Name2-[5-fluoro-2-(iodomethyl)phenyl]acetic acid
SMILESO=C(O)Cc1cc(F)ccc1CI
InChIInChI=1S/C9H8FIO2/c10-8-2-1-6(5-11)7(3-8)4-9(12)13/h1-3H,4-5H2,(H,12,13)
InChIKeyKTJGQSVIUDAESU-UHFFFAOYSA-N
XLogP2.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.06
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(carboxymethyl)-4-fluorophenyl]propanoic acid
CID 91883856
2-[4-fluoro-2-(fluoromethyl)phenyl]acetic acid
CID 141066600
2-[2-(iodomethyl)-5-methylphenyl]acetic acid
CID 91883927
2-(5-fluoro-2-iodooxyphenyl)acetic acid
CID 174319514
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
CID 6330703
CID 6330703
2-(5-fluoro-2-sulfamoylphenyl)acetic acid
CID 141356629
2-[4-fluoro-2-(2-methoxyphenyl)phenyl]acetic acid
CID 162623487
2-[2-(3-amino-3-oxoprop-1-enyl)-5-fluorophenyl]acetic acid
CID 169482218
3-(2,4-difluorophenyl)propanoic acid;hydrochloride
CID 175907360
2-(2-ethoxycarbonyl-4-fluorophenyl)acetic acid
CID 91882242
2-[5-fluoro-2-(2-oxopropyl)phenyl]acetamide
CID 174850108

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(iodomethyl)phenyl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-(iodomethyl)phenyl]acetic acid (CID 91883853) is 2-[5-fluoro-2-(iodomethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-(iodomethyl)phenyl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-(iodomethyl)phenyl]acetic acid is O=C(O)Cc1cc(F)ccc1CI.
What is the InChIKey of 2-[5-fluoro-2-(iodomethyl)phenyl]acetic acid?
The InChIKey is KTJGQSVIUDAESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FIO2/c10-8-2-1-6(5-11)7(3-8)4-9(12)13/h1-3H,4-5H2,(H,12,13).
What are the key properties of 2-[5-fluoro-2-(iodomethyl)phenyl]acetic acid?
2-[5-fluoro-2-(iodomethyl)phenyl]acetic acid has a molecular weight of 294.06 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(iodomethyl)phenyl]acetic acid is sourced from PubChem (CID 91883853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).