5-[3-methyl-5-(trifluoromethyl)phenyl]-6-oxaspiro[3.4]octan-7-one

C15H15F3O2 — CID 148685225

IUPAC5-[3-methyl-5-(trifluoromethyl)phenyl]-6-oxaspiro[3.4]octan-7-one
SMILESCc1cc(C2OC(=O)CC23CCC3)cc(C(F)(F)F)c1
InChIInChI=1S/C15H15F3O2/c1-9-5-10(7-11(6-9)15(16,17)18)13-14(3-2-4-14)8-12(19)20-13/h5-7,13H,2-4,8H2,1H3
InChIKeyNSKGAWJEAHFNCP-UHFFFAOYSA-N
MW284.28 g/mol
LogP4.17
Rot. Bonds1

About 5-[3-methyl-5-(trifluoromethyl)phenyl]-6-oxaspiro[3.4]octan-7-one

5-[3-methyl-5-(trifluoromethyl)phenyl]-6-oxaspiro[3.4]octan-7-one (PubChem CID 148685225) has the molecular formula C15H15F3O2 and a molecular weight of 284.28 g/mol. Its IUPAC name is 5-[3-methyl-5-(trifluoromethyl)phenyl]-6-oxaspiro[3.4]octan-7-one.

Molecular Properties

Compound Name5-[3-methyl-5-(trifluoromethyl)phenyl]-6-oxaspiro[3.4]octan-7-one
PubChem CID148685225
Molecular FormulaC15H15F3O2
Molecular Weight284.28 g/mol
Exact Mass284.10
IUPAC Name5-[3-methyl-5-(trifluoromethyl)phenyl]-6-oxaspiro[3.4]octan-7-one
SMILESCc1cc(C2OC(=O)CC23CCC3)cc(C(F)(F)F)c1
InChIInChI=1S/C15H15F3O2/c1-9-5-10(7-11(6-9)15(16,17)18)13-14(3-2-4-14)8-12(19)20-13/h5-7,13H,2-4,8H2,1H3
InChIKeyNSKGAWJEAHFNCP-UHFFFAOYSA-N
XLogP4.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-[3-methyl-5-(trifluoromethyl)phenyl]-6-oxaspiro[3.4]octan-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-5-(trifluoromethyl)phenyl]-6-oxaspiro[3.4]octan-7-one?
The IUPAC name of 5-[3-methyl-5-(trifluoromethyl)phenyl]-6-oxaspiro[3.4]octan-7-one (CID 148685225) is 5-[3-methyl-5-(trifluoromethyl)phenyl]-6-oxaspiro[3.4]octan-7-one.
What is the SMILES notation for 5-[3-methyl-5-(trifluoromethyl)phenyl]-6-oxaspiro[3.4]octan-7-one?
The canonical SMILES for 5-[3-methyl-5-(trifluoromethyl)phenyl]-6-oxaspiro[3.4]octan-7-one is Cc1cc(C2OC(=O)CC23CCC3)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3-methyl-5-(trifluoromethyl)phenyl]-6-oxaspiro[3.4]octan-7-one?
The InChIKey is NSKGAWJEAHFNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O2/c1-9-5-10(7-11(6-9)15(16,17)18)13-14(3-2-4-14)8-12(19)20-13/h5-7,13H,2-4,8H2,1H3.
What are the key properties of 5-[3-methyl-5-(trifluoromethyl)phenyl]-6-oxaspiro[3.4]octan-7-one?
5-[3-methyl-5-(trifluoromethyl)phenyl]-6-oxaspiro[3.4]octan-7-one has a molecular weight of 284.28 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-5-(trifluoromethyl)phenyl]-6-oxaspiro[3.4]octan-7-one is sourced from PubChem (CID 148685225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).