5-bromo-6-fluoro-2,2-dimethyl-3H-inden-1-one

C11H10BrFO — CID 58951168

IUPAC5-bromo-6-fluoro-2,2-dimethyl-3H-inden-1-one
SMILESCC1(C)Cc2cc(Br)c(F)cc2C1=O
InChIInChI=1S/C11H10BrFO/c1-11(2)5-6-3-8(12)9(13)4-7(6)10(11)14/h3-4H,5H2,1-2H3
InChIKeyGGGIKOSLUKQBCT-UHFFFAOYSA-N
MW257.10 g/mol
LogP3.35
Rot. Bonds

About 5-bromo-6-fluoro-2,2-dimethyl-3H-inden-1-one

5-bromo-6-fluoro-2,2-dimethyl-3H-inden-1-one (PubChem CID 58951168) has the molecular formula C11H10BrFO and a molecular weight of 257.10 g/mol. Its IUPAC name is 5-bromo-6-fluoro-2,2-dimethyl-3H-inden-1-one.

Molecular Properties

Compound Name5-bromo-6-fluoro-2,2-dimethyl-3H-inden-1-one
PubChem CID58951168
Molecular FormulaC11H10BrFO
Molecular Weight257.10 g/mol
Exact Mass255.99
IUPAC Name5-bromo-6-fluoro-2,2-dimethyl-3H-inden-1-one
SMILESCC1(C)Cc2cc(Br)c(F)cc2C1=O
InChIInChI=1S/C11H10BrFO/c1-11(2)5-6-3-8(12)9(13)4-7(6)10(11)14/h3-4H,5H2,1-2H3
InChIKeyGGGIKOSLUKQBCT-UHFFFAOYSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.10
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-2,2-dimethyl-3H-inden-1-one?
The IUPAC name of 5-bromo-6-fluoro-2,2-dimethyl-3H-inden-1-one (CID 58951168) is 5-bromo-6-fluoro-2,2-dimethyl-3H-inden-1-one.
What is the SMILES notation for 5-bromo-6-fluoro-2,2-dimethyl-3H-inden-1-one?
The canonical SMILES for 5-bromo-6-fluoro-2,2-dimethyl-3H-inden-1-one is CC1(C)Cc2cc(Br)c(F)cc2C1=O.
What is the InChIKey of 5-bromo-6-fluoro-2,2-dimethyl-3H-inden-1-one?
The InChIKey is GGGIKOSLUKQBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFO/c1-11(2)5-6-3-8(12)9(13)4-7(6)10(11)14/h3-4H,5H2,1-2H3.
What are the key properties of 5-bromo-6-fluoro-2,2-dimethyl-3H-inden-1-one?
5-bromo-6-fluoro-2,2-dimethyl-3H-inden-1-one has a molecular weight of 257.10 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-2,2-dimethyl-3H-inden-1-one is sourced from PubChem (CID 58951168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).