2,4-ditert-butyl-6-hydroxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one

C15H21F3O2 — CID 14343503

IUPAC2,4-ditert-butyl-6-hydroxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one
SMILESCC(C)(C)C1=CC(O)(C(F)(F)F)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C15H21F3O2/c1-12(2,3)9-7-10(13(4,5)6)11(19)14(20,8-9)15(16,17)18/h7-8,20H,1-6H3
InChIKeyKIKIOUBECGQYBO-UHFFFAOYSA-N
MW290.33 g/mol
LogP3.81
Rot. Bonds

About 2,4-ditert-butyl-6-hydroxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one

2,4-ditert-butyl-6-hydroxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one (PubChem CID 14343503) has the molecular formula C15H21F3O2 and a molecular weight of 290.33 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-hydroxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2,4-ditert-butyl-6-hydroxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one
PubChem CID14343503
Molecular FormulaC15H21F3O2
Molecular Weight290.33 g/mol
Exact Mass290.15
IUPAC Name2,4-ditert-butyl-6-hydroxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one
SMILESCC(C)(C)C1=CC(O)(C(F)(F)F)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C15H21F3O2/c1-12(2,3)9-7-10(13(4,5)6)11(19)14(20,8-9)15(16,17)18/h7-8,20H,1-6H3
InChIKeyKIKIOUBECGQYBO-UHFFFAOYSA-N
XLogP3.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-hydroxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 2,4-ditert-butyl-6-hydroxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one (CID 14343503) is 2,4-ditert-butyl-6-hydroxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2,4-ditert-butyl-6-hydroxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2,4-ditert-butyl-6-hydroxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one is CC(C)(C)C1=CC(O)(C(F)(F)F)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 2,4-ditert-butyl-6-hydroxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one?
The InChIKey is KIKIOUBECGQYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3O2/c1-12(2,3)9-7-10(13(4,5)6)11(19)14(20,8-9)15(16,17)18/h7-8,20H,1-6H3.
What are the key properties of 2,4-ditert-butyl-6-hydroxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one?
2,4-ditert-butyl-6-hydroxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one has a molecular weight of 290.33 g/mol, XLogP of 3.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-hydroxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 14343503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).