2-[difluoro(iodo)methyl]-2-methyl-3H-inden-1-one

C11H9F2IO — CID 46831315

IUPAC2-[difluoro(iodo)methyl]-2-methyl-3H-inden-1-one
SMILESCC1(C(F)(F)I)Cc2ccccc2C1=O
InChIInChI=1S/C11H9F2IO/c1-10(11(12,13)14)6-7-4-2-3-5-8(7)9(10)15/h2-5H,6H2,1H3
InChIKeyXRANADDBYZDMKS-UHFFFAOYSA-N
MW322.09 g/mol
LogP3.46
Rot. Bonds1

About 2-[difluoro(iodo)methyl]-2-methyl-3H-inden-1-one

2-[difluoro(iodo)methyl]-2-methyl-3H-inden-1-one (PubChem CID 46831315) has the molecular formula C11H9F2IO and a molecular weight of 322.09 g/mol. Its IUPAC name is 2-[difluoro(iodo)methyl]-2-methyl-3H-inden-1-one.

Molecular Properties

Compound Name2-[difluoro(iodo)methyl]-2-methyl-3H-inden-1-one
PubChem CID46831315
Molecular FormulaC11H9F2IO
Molecular Weight322.09 g/mol
Exact Mass321.97
IUPAC Name2-[difluoro(iodo)methyl]-2-methyl-3H-inden-1-one
SMILESCC1(C(F)(F)I)Cc2ccccc2C1=O
InChIInChI=1S/C11H9F2IO/c1-10(11(12,13)14)6-7-4-2-3-5-8(7)9(10)15/h2-5H,6H2,1H3
InChIKeyXRANADDBYZDMKS-UHFFFAOYSA-N
XLogP3.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.09
LogP ≤ 53.46
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro(iodo)methyl]-2-methyl-3H-inden-1-one?
The IUPAC name of 2-[difluoro(iodo)methyl]-2-methyl-3H-inden-1-one (CID 46831315) is 2-[difluoro(iodo)methyl]-2-methyl-3H-inden-1-one.
What is the SMILES notation for 2-[difluoro(iodo)methyl]-2-methyl-3H-inden-1-one?
The canonical SMILES for 2-[difluoro(iodo)methyl]-2-methyl-3H-inden-1-one is CC1(C(F)(F)I)Cc2ccccc2C1=O.
What is the InChIKey of 2-[difluoro(iodo)methyl]-2-methyl-3H-inden-1-one?
The InChIKey is XRANADDBYZDMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2IO/c1-10(11(12,13)14)6-7-4-2-3-5-8(7)9(10)15/h2-5H,6H2,1H3.
What are the key properties of 2-[difluoro(iodo)methyl]-2-methyl-3H-inden-1-one?
2-[difluoro(iodo)methyl]-2-methyl-3H-inden-1-one has a molecular weight of 322.09 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro(iodo)methyl]-2-methyl-3H-inden-1-one is sourced from PubChem (CID 46831315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).