2,6-ditert-butyl-4-hydroxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one

C15H21F3O2 — CID 14343502

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

About 2,6-ditert-butyl-4-hydroxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-hydroxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one (PubChem CID 14343502) has the molecular formula C15H21F3O2 and a molecular weight of 290.33 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-hydroxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-hydroxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one
PubChem CID14343502
Molecular FormulaC15H21F3O2
Molecular Weight290.33 g/mol
Exact Mass290.15
IUPAC Name2,6-ditert-butyl-4-hydroxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(O)(C(F)(F)F)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C15H21F3O2/c1-12(2,3)9-7-14(20,15(16,17)18)8-10(11(9)19)13(4,5)6/h7-8,20H,1-6H3
InChIKeyWHAFQPVWLKULHN-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 2,6-ditert-butyl-4-hydroxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-hydroxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one (CID 14343502) is 2,6-ditert-butyl-4-hydroxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-hydroxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-hydroxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(O)(C(F)(F)F)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-hydroxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one?
The InChIKey is WHAFQPVWLKULHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3O2/c1-12(2,3)9-7-14(20,15(16,17)18)8-10(11(9)19)13(4,5)6/h7-8,20H,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-hydroxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-hydroxy-4-(trifluoromethyl)cyclohexa-2,5-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 2,6-ditert-butyl-4-hydroxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 14343502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).