6-bromo-3,3-difluoro-3a,4-dihydro-1H-indol-2-one

C8H6BrF2NO — CID 141377854

IUPAC6-bromo-3,3-difluoro-3a,4-dihydro-1H-indol-2-one
SMILESO=C1NC2=CC(Br)=CCC2C1(F)F
InChIInChI=1S/C8H6BrF2NO/c9-4-1-2-5-6(3-4)12-7(13)8(5,10)11/h1,3,5H,2H2,(H,12,13)
InChIKeyPEHBRICAHZJSQF-UHFFFAOYSA-N
MW250.04 g/mol
LogP1.93
Rot. Bonds

About 6-bromo-3,3-difluoro-3a,4-dihydro-1H-indol-2-one

6-bromo-3,3-difluoro-3a,4-dihydro-1H-indol-2-one (PubChem CID 141377854) has the molecular formula C8H6BrF2NO and a molecular weight of 250.04 g/mol. Its IUPAC name is 6-bromo-3,3-difluoro-3a,4-dihydro-1H-indol-2-one.

Molecular Properties

Compound Name6-bromo-3,3-difluoro-3a,4-dihydro-1H-indol-2-one
PubChem CID141377854
Molecular FormulaC8H6BrF2NO
Molecular Weight250.04 g/mol
Exact Mass248.96
IUPAC Name6-bromo-3,3-difluoro-3a,4-dihydro-1H-indol-2-one
SMILESO=C1NC2=CC(Br)=CCC2C1(F)F
InChIInChI=1S/C8H6BrF2NO/c9-4-1-2-5-6(3-4)12-7(13)8(5,10)11/h1,3,5H,2H2,(H,12,13)
InChIKeyPEHBRICAHZJSQF-UHFFFAOYSA-N
XLogP1.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.04
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 6-bromo-3,3-difluoro-3a,4-dihydro-1H-indol-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 6-bromo-3,3-difluoro-3a,4-dihydro-1H-indol-2-one?
The IUPAC name of 6-bromo-3,3-difluoro-3a,4-dihydro-1H-indol-2-one (CID 141377854) is 6-bromo-3,3-difluoro-3a,4-dihydro-1H-indol-2-one.
What is the SMILES notation for 6-bromo-3,3-difluoro-3a,4-dihydro-1H-indol-2-one?
The canonical SMILES for 6-bromo-3,3-difluoro-3a,4-dihydro-1H-indol-2-one is O=C1NC2=CC(Br)=CCC2C1(F)F.
What is the InChIKey of 6-bromo-3,3-difluoro-3a,4-dihydro-1H-indol-2-one?
The InChIKey is PEHBRICAHZJSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF2NO/c9-4-1-2-5-6(3-4)12-7(13)8(5,10)11/h1,3,5H,2H2,(H,12,13).
What are the key properties of 6-bromo-3,3-difluoro-3a,4-dihydro-1H-indol-2-one?
6-bromo-3,3-difluoro-3a,4-dihydro-1H-indol-2-one has a molecular weight of 250.04 g/mol, XLogP of 1.93, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3,3-difluoro-3a,4-dihydro-1H-indol-2-one is sourced from PubChem (CID 141377854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).