5-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3H-inden-1-one

C13H13F3O2 — CID 71171973

IUPAC5-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3H-inden-1-one
SMILESCOc1cc2c(c(C(F)(F)F)c1)C(=O)C(C)(C)C2
InChIInChI=1S/C13H13F3O2/c1-12(2)6-7-4-8(18-3)5-9(13(14,15)16)10(7)11(12)17/h4-5H,6H2,1-3H3
InChIKeyUPCYKVBAQFMHSD-UHFFFAOYSA-N
MW258.24 g/mol
LogP3.48
Rot. Bonds1

About 5-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3H-inden-1-one

5-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3H-inden-1-one (PubChem CID 71171973) has the molecular formula C13H13F3O2 and a molecular weight of 258.24 g/mol. Its IUPAC name is 5-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3H-inden-1-one.

Molecular Properties

Compound Name5-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3H-inden-1-one
PubChem CID71171973
Molecular FormulaC13H13F3O2
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Name5-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3H-inden-1-one
SMILESCOc1cc2c(c(C(F)(F)F)c1)C(=O)C(C)(C)C2
InChIInChI=1S/C13H13F3O2/c1-12(2)6-7-4-8(18-3)5-9(13(14,15)16)10(7)11(12)17/h4-5H,6H2,1-3H3
InChIKeyUPCYKVBAQFMHSD-UHFFFAOYSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3H-inden-1-one?
The IUPAC name of 5-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3H-inden-1-one (CID 71171973) is 5-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3H-inden-1-one.
What is the SMILES notation for 5-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3H-inden-1-one?
The canonical SMILES for 5-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3H-inden-1-one is COc1cc2c(c(C(F)(F)F)c1)C(=O)C(C)(C)C2.
What is the InChIKey of 5-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3H-inden-1-one?
The InChIKey is UPCYKVBAQFMHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O2/c1-12(2)6-7-4-8(18-3)5-9(13(14,15)16)10(7)11(12)17/h4-5H,6H2,1-3H3.
What are the key properties of 5-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3H-inden-1-one?
5-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3H-inden-1-one has a molecular weight of 258.24 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3H-inden-1-one is sourced from PubChem (CID 71171973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).