5-tert-butyl-2,2-difluoro-3H-inden-1-one

C13H14F2O — CID 67190251

IUPAC5-tert-butyl-2,2-difluoro-3H-inden-1-one
SMILESCC(C)(C)c1ccc2c(c1)CC(F)(F)C2=O
InChIInChI=1S/C13H14F2O/c1-12(2,3)9-4-5-10-8(6-9)7-13(14,15)11(10)16/h4-6H,7H2,1-3H3
InChIKeyJZODYNDLLAYOAY-UHFFFAOYSA-N
MW224.25 g/mol
LogP3.36
Rot. Bonds

About 5-tert-butyl-2,2-difluoro-3H-inden-1-one

5-tert-butyl-2,2-difluoro-3H-inden-1-one (PubChem CID 67190251) has the molecular formula C13H14F2O and a molecular weight of 224.25 g/mol. Its IUPAC name is 5-tert-butyl-2,2-difluoro-3H-inden-1-one.

Molecular Properties

Compound Name5-tert-butyl-2,2-difluoro-3H-inden-1-one
PubChem CID67190251
Molecular FormulaC13H14F2O
Molecular Weight224.25 g/mol
Exact Mass224.10
IUPAC Name5-tert-butyl-2,2-difluoro-3H-inden-1-one
SMILESCC(C)(C)c1ccc2c(c1)CC(F)(F)C2=O
InChIInChI=1S/C13H14F2O/c1-12(2,3)9-4-5-10-8(6-9)7-13(14,15)11(10)16/h4-6H,7H2,1-3H3
InChIKeyJZODYNDLLAYOAY-UHFFFAOYSA-N
XLogP3.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-tert-butyl-2,2-difluoro-3H-inden-1-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 5-tert-butyl-2,2-difluoro-3H-inden-1-one?
The IUPAC name of 5-tert-butyl-2,2-difluoro-3H-inden-1-one (CID 67190251) is 5-tert-butyl-2,2-difluoro-3H-inden-1-one.
What is the SMILES notation for 5-tert-butyl-2,2-difluoro-3H-inden-1-one?
The canonical SMILES for 5-tert-butyl-2,2-difluoro-3H-inden-1-one is CC(C)(C)c1ccc2c(c1)CC(F)(F)C2=O.
What is the InChIKey of 5-tert-butyl-2,2-difluoro-3H-inden-1-one?
The InChIKey is JZODYNDLLAYOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O/c1-12(2,3)9-4-5-10-8(6-9)7-13(14,15)11(10)16/h4-6H,7H2,1-3H3.
What are the key properties of 5-tert-butyl-2,2-difluoro-3H-inden-1-one?
5-tert-butyl-2,2-difluoro-3H-inden-1-one has a molecular weight of 224.25 g/mol, XLogP of 3.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2,2-difluoro-3H-inden-1-one is sourced from PubChem (CID 67190251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).