1,1,1-trifluoro-4-(4-iodophenyl)butan-2-one

C10H8F3IO — CID 117047036

IUPAC1,1,1-trifluoro-4-(4-iodophenyl)butan-2-one
SMILESO=C(CCc1ccc(I)cc1)C(F)(F)F
InChIInChI=1S/C10H8F3IO/c11-10(12,13)9(15)6-3-7-1-4-8(14)5-2-7/h1-2,4-5H,3,6H2
InChIKeyVNQKSKORHSBECF-UHFFFAOYSA-N
MW328.07 g/mol
LogP3.36
Rot. Bonds3

About 1,1,1-trifluoro-4-(4-iodophenyl)butan-2-one

1,1,1-trifluoro-4-(4-iodophenyl)butan-2-one (PubChem CID 117047036) has the molecular formula C10H8F3IO and a molecular weight of 328.07 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(4-iodophenyl)butan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(4-iodophenyl)butan-2-one
PubChem CID117047036
Molecular FormulaC10H8F3IO
Molecular Weight328.07 g/mol
Exact Mass327.96
IUPAC Name1,1,1-trifluoro-4-(4-iodophenyl)butan-2-one
SMILESO=C(CCc1ccc(I)cc1)C(F)(F)F
InChIInChI=1S/C10H8F3IO/c11-10(12,13)9(15)6-3-7-1-4-8(14)5-2-7/h1-2,4-5H,3,6H2
InChIKeyVNQKSKORHSBECF-UHFFFAOYSA-N
XLogP3.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.07
LogP ≤ 53.36
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

[4-(4,4,4-trifluoro-3-oxobutyl)phenyl] acetate
CID 172606367
4-(4-ethoxyphenyl)-1,1,1-trifluorobutan-2-one
CID 59202399
3-(4-iodophenyl)propanethioic S-acid
CID 18003770
1,1,1-trifluoro-4-[4-(3-methylbut-2-en-2-yloxy)phenyl]butan-2-one
CID 71056612
1,1,1-trifluoro-4-[4-(3-hydroxypropoxy)phenyl]butan-2-one
CID 22949849
4-[4-(2-bromoethoxy)phenyl]-1,1,1-trifluorobutan-2-one
CID 18319108
1-(3-fluorobut-3-enyl)-4-iodobenzene
CID 134402164
3-fluoro-1-(4-iodophenyl)-3-methylbutan-2-one
CID 126982059
4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1,1,1-trifluorobutan-2-one
CID 159418209
3-oxo-4-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]butanoic acid
CID 70149800
4-(4-iodophenyl)but-1-en-2-ol
CID 129142686
4-(4-iodophenyl)butanoic acid
CID 4645427

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(4-iodophenyl)butan-2-one?
The IUPAC name of 1,1,1-trifluoro-4-(4-iodophenyl)butan-2-one (CID 117047036) is 1,1,1-trifluoro-4-(4-iodophenyl)butan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-(4-iodophenyl)butan-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-(4-iodophenyl)butan-2-one is O=C(CCc1ccc(I)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(4-iodophenyl)butan-2-one?
The InChIKey is VNQKSKORHSBECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3IO/c11-10(12,13)9(15)6-3-7-1-4-8(14)5-2-7/h1-2,4-5H,3,6H2.
What are the key properties of 1,1,1-trifluoro-4-(4-iodophenyl)butan-2-one?
1,1,1-trifluoro-4-(4-iodophenyl)butan-2-one has a molecular weight of 328.07 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(4-iodophenyl)butan-2-one is sourced from PubChem (CID 117047036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).