5-bromo-7-(trifluoromethyl)-2,3,4,5-tetrahydroinden-1-one

C10H8BrF3O — CID 141307283

IUPAC5-bromo-7-(trifluoromethyl)-2,3,4,5-tetrahydroinden-1-one
SMILESO=C1CCC2=C1C(C(F)(F)F)=CC(Br)C2
InChIInChI=1S/C10H8BrF3O/c11-6-3-5-1-2-8(15)9(5)7(4-6)10(12,13)14/h4,6H,1-3H2
InChIKeyGTFVBTPFWKFMRQ-UHFFFAOYSA-N
MW281.07 g/mol
LogP3.30
Rot. Bonds

About 5-bromo-7-(trifluoromethyl)-2,3,4,5-tetrahydroinden-1-one

5-bromo-7-(trifluoromethyl)-2,3,4,5-tetrahydroinden-1-one (PubChem CID 141307283) has the molecular formula C10H8BrF3O and a molecular weight of 281.07 g/mol. Its IUPAC name is 5-bromo-7-(trifluoromethyl)-2,3,4,5-tetrahydroinden-1-one.

Molecular Properties

Compound Name5-bromo-7-(trifluoromethyl)-2,3,4,5-tetrahydroinden-1-one
PubChem CID141307283
Molecular FormulaC10H8BrF3O
Molecular Weight281.07 g/mol
Exact Mass279.97
IUPAC Name5-bromo-7-(trifluoromethyl)-2,3,4,5-tetrahydroinden-1-one
SMILESO=C1CCC2=C1C(C(F)(F)F)=CC(Br)C2
InChIInChI=1S/C10H8BrF3O/c11-6-3-5-1-2-8(15)9(5)7(4-6)10(12,13)14/h4,6H,1-3H2
InChIKeyGTFVBTPFWKFMRQ-UHFFFAOYSA-N
XLogP3.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.07
LogP ≤ 53.30
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-7-(trifluoromethyl)-2,3,4,5-tetrahydroinden-1-one?
The IUPAC name of 5-bromo-7-(trifluoromethyl)-2,3,4,5-tetrahydroinden-1-one (CID 141307283) is 5-bromo-7-(trifluoromethyl)-2,3,4,5-tetrahydroinden-1-one.
What is the SMILES notation for 5-bromo-7-(trifluoromethyl)-2,3,4,5-tetrahydroinden-1-one?
The canonical SMILES for 5-bromo-7-(trifluoromethyl)-2,3,4,5-tetrahydroinden-1-one is O=C1CCC2=C1C(C(F)(F)F)=CC(Br)C2.
What is the InChIKey of 5-bromo-7-(trifluoromethyl)-2,3,4,5-tetrahydroinden-1-one?
The InChIKey is GTFVBTPFWKFMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O/c11-6-3-5-1-2-8(15)9(5)7(4-6)10(12,13)14/h4,6H,1-3H2.
What are the key properties of 5-bromo-7-(trifluoromethyl)-2,3,4,5-tetrahydroinden-1-one?
5-bromo-7-(trifluoromethyl)-2,3,4,5-tetrahydroinden-1-one has a molecular weight of 281.07 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-(trifluoromethyl)-2,3,4,5-tetrahydroinden-1-one is sourced from PubChem (CID 141307283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).