6-bromo-2-prop-2-enyl-2-(trifluoromethoxy)-3H-inden-1-one

C13H10BrF3O2 — CID 177453783

IUPAC6-bromo-2-prop-2-enyl-2-(trifluoromethoxy)-3H-inden-1-one
SMILESC=CCC1(OC(F)(F)F)Cc2ccc(Br)cc2C1=O
InChIInChI=1S/C13H10BrF3O2/c1-2-5-12(19-13(15,16)17)7-8-3-4-9(14)6-10(8)11(12)18/h2-4,6H,1,5,7H2
InChIKeyNUPWBCWFVUFYAW-UHFFFAOYSA-N
MW335.12 g/mol
LogP4.04
Rot. Bonds3

About 6-bromo-2-prop-2-enyl-2-(trifluoromethoxy)-3H-inden-1-one

6-bromo-2-prop-2-enyl-2-(trifluoromethoxy)-3H-inden-1-one (PubChem CID 177453783) has the molecular formula C13H10BrF3O2 and a molecular weight of 335.12 g/mol. Its IUPAC name is 6-bromo-2-prop-2-enyl-2-(trifluoromethoxy)-3H-inden-1-one.

Molecular Properties

Compound Name6-bromo-2-prop-2-enyl-2-(trifluoromethoxy)-3H-inden-1-one
PubChem CID177453783
Molecular FormulaC13H10BrF3O2
Molecular Weight335.12 g/mol
Exact Mass333.98
IUPAC Name6-bromo-2-prop-2-enyl-2-(trifluoromethoxy)-3H-inden-1-one
SMILESC=CCC1(OC(F)(F)F)Cc2ccc(Br)cc2C1=O
InChIInChI=1S/C13H10BrF3O2/c1-2-5-12(19-13(15,16)17)7-8-3-4-9(14)6-10(8)11(12)18/h2-4,6H,1,5,7H2
InChIKeyNUPWBCWFVUFYAW-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.12
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-prop-2-enyl-2-(trifluoromethoxy)-3H-inden-1-one?
The IUPAC name of 6-bromo-2-prop-2-enyl-2-(trifluoromethoxy)-3H-inden-1-one (CID 177453783) is 6-bromo-2-prop-2-enyl-2-(trifluoromethoxy)-3H-inden-1-one.
What is the SMILES notation for 6-bromo-2-prop-2-enyl-2-(trifluoromethoxy)-3H-inden-1-one?
The canonical SMILES for 6-bromo-2-prop-2-enyl-2-(trifluoromethoxy)-3H-inden-1-one is C=CCC1(OC(F)(F)F)Cc2ccc(Br)cc2C1=O.
What is the InChIKey of 6-bromo-2-prop-2-enyl-2-(trifluoromethoxy)-3H-inden-1-one?
The InChIKey is NUPWBCWFVUFYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3O2/c1-2-5-12(19-13(15,16)17)7-8-3-4-9(14)6-10(8)11(12)18/h2-4,6H,1,5,7H2.
What are the key properties of 6-bromo-2-prop-2-enyl-2-(trifluoromethoxy)-3H-inden-1-one?
6-bromo-2-prop-2-enyl-2-(trifluoromethoxy)-3H-inden-1-one has a molecular weight of 335.12 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-prop-2-enyl-2-(trifluoromethoxy)-3H-inden-1-one is sourced from PubChem (CID 177453783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).