3-bromo-3-fluoro-6-(trifluoromethyl)-3a,4-dihydro-1H-indol-2-one

C9H6BrF4NO — CID 163364711

IUPAC3-bromo-3-fluoro-6-(trifluoromethyl)-3a,4-dihydro-1H-indol-2-one
SMILESO=C1NC2=CC(C(F)(F)F)=CCC2C1(F)Br
InChIInChI=1S/C9H6BrF4NO/c10-8(11)5-2-1-4(9(12,13)14)3-6(5)15-7(8)16/h1,3,5H,2H2,(H,15,16)
InChIKeyYDSKMUMBEXZLCT-UHFFFAOYSA-N
MW300.05 g/mol
LogP2.57
Rot. Bonds

About 3-bromo-3-fluoro-6-(trifluoromethyl)-3a,4-dihydro-1H-indol-2-one

3-bromo-3-fluoro-6-(trifluoromethyl)-3a,4-dihydro-1H-indol-2-one (PubChem CID 163364711) has the molecular formula C9H6BrF4NO and a molecular weight of 300.05 g/mol. Its IUPAC name is 3-bromo-3-fluoro-6-(trifluoromethyl)-3a,4-dihydro-1H-indol-2-one.

Molecular Properties

Compound Name3-bromo-3-fluoro-6-(trifluoromethyl)-3a,4-dihydro-1H-indol-2-one
PubChem CID163364711
Molecular FormulaC9H6BrF4NO
Molecular Weight300.05 g/mol
Exact Mass298.96
IUPAC Name3-bromo-3-fluoro-6-(trifluoromethyl)-3a,4-dihydro-1H-indol-2-one
SMILESO=C1NC2=CC(C(F)(F)F)=CCC2C1(F)Br
InChIInChI=1S/C9H6BrF4NO/c10-8(11)5-2-1-4(9(12,13)14)3-6(5)15-7(8)16/h1,3,5H,2H2,(H,15,16)
InChIKeyYDSKMUMBEXZLCT-UHFFFAOYSA-N
XLogP2.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.05
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-3-fluoro-6-(trifluoromethyl)-3a,4-dihydro-1H-indol-2-one?
The IUPAC name of 3-bromo-3-fluoro-6-(trifluoromethyl)-3a,4-dihydro-1H-indol-2-one (CID 163364711) is 3-bromo-3-fluoro-6-(trifluoromethyl)-3a,4-dihydro-1H-indol-2-one.
What is the SMILES notation for 3-bromo-3-fluoro-6-(trifluoromethyl)-3a,4-dihydro-1H-indol-2-one?
The canonical SMILES for 3-bromo-3-fluoro-6-(trifluoromethyl)-3a,4-dihydro-1H-indol-2-one is O=C1NC2=CC(C(F)(F)F)=CCC2C1(F)Br.
What is the InChIKey of 3-bromo-3-fluoro-6-(trifluoromethyl)-3a,4-dihydro-1H-indol-2-one?
The InChIKey is YDSKMUMBEXZLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF4NO/c10-8(11)5-2-1-4(9(12,13)14)3-6(5)15-7(8)16/h1,3,5H,2H2,(H,15,16).
What are the key properties of 3-bromo-3-fluoro-6-(trifluoromethyl)-3a,4-dihydro-1H-indol-2-one?
3-bromo-3-fluoro-6-(trifluoromethyl)-3a,4-dihydro-1H-indol-2-one has a molecular weight of 300.05 g/mol, XLogP of 2.57, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-fluoro-6-(trifluoromethyl)-3a,4-dihydro-1H-indol-2-one is sourced from PubChem (CID 163364711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).