1-(2-fluoro-4-iodo-5-methylphenyl)ethanone

C9H8FIO — CID 171022676

IUPAC1-(2-fluoro-4-iodo-5-methylphenyl)ethanone
SMILESCC(=O)c1cc(C)c(I)cc1F
InChIInChI=1S/C9H8FIO/c1-5-3-7(6(2)12)8(10)4-9(5)11/h3-4H,1-2H3
InChIKeyPQMFBLSEEBESRU-UHFFFAOYSA-N
MW278.06 g/mol
LogP2.94
Rot. Bonds1

About 1-(2-fluoro-4-iodo-5-methylphenyl)ethanone

1-(2-fluoro-4-iodo-5-methylphenyl)ethanone (PubChem CID 171022676) has the molecular formula C9H8FIO and a molecular weight of 278.06 g/mol. Its IUPAC name is 1-(2-fluoro-4-iodo-5-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(2-fluoro-4-iodo-5-methylphenyl)ethanone
PubChem CID171022676
Molecular FormulaC9H8FIO
Molecular Weight278.06 g/mol
Exact Mass277.96
IUPAC Name1-(2-fluoro-4-iodo-5-methylphenyl)ethanone
SMILESCC(=O)c1cc(C)c(I)cc1F
InChIInChI=1S/C9H8FIO/c1-5-3-7(6(2)12)8(10)4-9(5)11/h3-4H,1-2H3
InChIKeyPQMFBLSEEBESRU-UHFFFAOYSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.06
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxy-4-iodo-5-methylphenyl)ethanone
CID 58207836
1-(5-fluoro-4-iodo-2-methylphenyl)ethanone
CID 171022798
1-(2-amino-5-iodo-4-methylphenyl)ethanone
CID 131596572
1-[2-fluoro-5-iodo-4-(trifluoromethyl)phenyl]ethanone
CID 131350923
5-acetyl-4-fluoro-2-methylbenzaldehyde
CID 171010251
1-[5-iodo-4-methyl-2-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]ethanone
CID 170257829
1-(4-ethenyl-2,5-difluorophenyl)ethanone
CID 142110375
1-(3-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 83988269
1-(2,4-difluoro-5-methoxyphenyl)ethanone
CID 117280345
1-(2-fluoro-3-iodo-4-methylphenyl)ethanone
CID 171022516
1-(5-bromo-2-iodo-4-methylphenyl)ethanone
CID 131429614
5-iodo-2,4-dimethylbenzoic acid
CID 23091875

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-iodo-5-methylphenyl)ethanone?
The IUPAC name of 1-(2-fluoro-4-iodo-5-methylphenyl)ethanone (CID 171022676) is 1-(2-fluoro-4-iodo-5-methylphenyl)ethanone.
What is the SMILES notation for 1-(2-fluoro-4-iodo-5-methylphenyl)ethanone?
The canonical SMILES for 1-(2-fluoro-4-iodo-5-methylphenyl)ethanone is CC(=O)c1cc(C)c(I)cc1F.
What is the InChIKey of 1-(2-fluoro-4-iodo-5-methylphenyl)ethanone?
The InChIKey is PQMFBLSEEBESRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FIO/c1-5-3-7(6(2)12)8(10)4-9(5)11/h3-4H,1-2H3.
What are the key properties of 1-(2-fluoro-4-iodo-5-methylphenyl)ethanone?
1-(2-fluoro-4-iodo-5-methylphenyl)ethanone has a molecular weight of 278.06 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-iodo-5-methylphenyl)ethanone is sourced from PubChem (CID 171022676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).