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'}

Analyze 1,1,1-trifluoro-4-(4-iodophenyl)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).