5-bromo-6-fluoro-3-methyl-2,3,4,5-tetrahydroinden-1-one

C10H10BrFO — CID 141491130

IUPAC5-bromo-6-fluoro-3-methyl-2,3,4,5-tetrahydroinden-1-one
SMILESCC1CC(=O)C2=C1CC(Br)C(F)=C2
InChIInChI=1S/C10H10BrFO/c1-5-2-10(13)7-4-9(12)8(11)3-6(5)7/h4-5,8H,2-3H2,1H3
InChIKeyFRBIPEAQKVUIAB-UHFFFAOYSA-N
MW245.09 g/mol
LogP2.91
Rot. Bonds

About 5-bromo-6-fluoro-3-methyl-2,3,4,5-tetrahydroinden-1-one

5-bromo-6-fluoro-3-methyl-2,3,4,5-tetrahydroinden-1-one (PubChem CID 141491130) has the molecular formula C10H10BrFO and a molecular weight of 245.09 g/mol. Its IUPAC name is 5-bromo-6-fluoro-3-methyl-2,3,4,5-tetrahydroinden-1-one.

Molecular Properties

Compound Name5-bromo-6-fluoro-3-methyl-2,3,4,5-tetrahydroinden-1-one
PubChem CID141491130
Molecular FormulaC10H10BrFO
Molecular Weight245.09 g/mol
Exact Mass243.99
IUPAC Name5-bromo-6-fluoro-3-methyl-2,3,4,5-tetrahydroinden-1-one
SMILESCC1CC(=O)C2=C1CC(Br)C(F)=C2
InChIInChI=1S/C10H10BrFO/c1-5-2-10(13)7-4-9(12)8(11)3-6(5)7/h4-5,8H,2-3H2,1H3
InChIKeyFRBIPEAQKVUIAB-UHFFFAOYSA-N
XLogP2.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.09
LogP ≤ 52.91
H-Bond Donors ≤ 50
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 5-bromo-6-fluoro-3-methyl-2,3,4,5-tetrahydroinden-1-one?
The IUPAC name of 5-bromo-6-fluoro-3-methyl-2,3,4,5-tetrahydroinden-1-one (CID 141491130) is 5-bromo-6-fluoro-3-methyl-2,3,4,5-tetrahydroinden-1-one.
What is the SMILES notation for 5-bromo-6-fluoro-3-methyl-2,3,4,5-tetrahydroinden-1-one?
The canonical SMILES for 5-bromo-6-fluoro-3-methyl-2,3,4,5-tetrahydroinden-1-one is CC1CC(=O)C2=C1CC(Br)C(F)=C2.
What is the InChIKey of 5-bromo-6-fluoro-3-methyl-2,3,4,5-tetrahydroinden-1-one?
The InChIKey is FRBIPEAQKVUIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO/c1-5-2-10(13)7-4-9(12)8(11)3-6(5)7/h4-5,8H,2-3H2,1H3.
What are the key properties of 5-bromo-6-fluoro-3-methyl-2,3,4,5-tetrahydroinden-1-one?
5-bromo-6-fluoro-3-methyl-2,3,4,5-tetrahydroinden-1-one has a molecular weight of 245.09 g/mol, XLogP of 2.91, 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-3-methyl-2,3,4,5-tetrahydroinden-1-one is sourced from PubChem (CID 141491130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).