3-fluoro-1-(4-iodophenyl)-3-methylbutan-2-one

C11H12FIO — CID 126982059

IUPAC3-fluoro-1-(4-iodophenyl)-3-methylbutan-2-one
SMILESCC(C)(F)C(=O)Cc1ccc(I)cc1
InChIInChI=1S/C11H12FIO/c1-11(2,12)10(14)7-8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3
InChIKeyUPTFIBYWSSMRGM-UHFFFAOYSA-N
MW306.12 g/mol
LogP3.15
Rot. Bonds3

About 3-fluoro-1-(4-iodophenyl)-3-methylbutan-2-one

3-fluoro-1-(4-iodophenyl)-3-methylbutan-2-one (PubChem CID 126982059) has the molecular formula C11H12FIO and a molecular weight of 306.12 g/mol. Its IUPAC name is 3-fluoro-1-(4-iodophenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name3-fluoro-1-(4-iodophenyl)-3-methylbutan-2-one
PubChem CID126982059
Molecular FormulaC11H12FIO
Molecular Weight306.12 g/mol
Exact Mass305.99
IUPAC Name3-fluoro-1-(4-iodophenyl)-3-methylbutan-2-one
SMILESCC(C)(F)C(=O)Cc1ccc(I)cc1
InChIInChI=1S/C11H12FIO/c1-11(2,12)10(14)7-8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3
InChIKeyUPTFIBYWSSMRGM-UHFFFAOYSA-N
XLogP3.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.12
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(4-iodophenyl)-3-methylbutan-2-one?
The IUPAC name of 3-fluoro-1-(4-iodophenyl)-3-methylbutan-2-one (CID 126982059) is 3-fluoro-1-(4-iodophenyl)-3-methylbutan-2-one.
What is the SMILES notation for 3-fluoro-1-(4-iodophenyl)-3-methylbutan-2-one?
The canonical SMILES for 3-fluoro-1-(4-iodophenyl)-3-methylbutan-2-one is CC(C)(F)C(=O)Cc1ccc(I)cc1.
What is the InChIKey of 3-fluoro-1-(4-iodophenyl)-3-methylbutan-2-one?
The InChIKey is UPTFIBYWSSMRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FIO/c1-11(2,12)10(14)7-8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3.
What are the key properties of 3-fluoro-1-(4-iodophenyl)-3-methylbutan-2-one?
3-fluoro-1-(4-iodophenyl)-3-methylbutan-2-one has a molecular weight of 306.12 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(4-iodophenyl)-3-methylbutan-2-one is sourced from PubChem (CID 126982059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).