6-tert-butyl-5-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene

C12H17F3O — CID 123674232

IUPAC6-tert-butyl-5-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCC1C=CC(OC(F)(F)F)=CC1C(C)(C)C
InChIInChI=1S/C12H17F3O/c1-8-5-6-9(16-12(13,14)15)7-10(8)11(2,3)4/h5-8,10H,1-4H3
InChIKeyFFHPZSRTLPISRL-UHFFFAOYSA-N
MW234.26 g/mol
LogP4.27
Rot. Bonds1

About 6-tert-butyl-5-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene

6-tert-butyl-5-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene (PubChem CID 123674232) has the molecular formula C12H17F3O and a molecular weight of 234.26 g/mol. Its IUPAC name is 6-tert-butyl-5-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name6-tert-butyl-5-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
PubChem CID123674232
Molecular FormulaC12H17F3O
Molecular Weight234.26 g/mol
Exact Mass234.12
IUPAC Name6-tert-butyl-5-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCC1C=CC(OC(F)(F)F)=CC1C(C)(C)C
InChIInChI=1S/C12H17F3O/c1-8-5-6-9(16-12(13,14)15)7-10(8)11(2,3)4/h5-8,10H,1-4H3
InChIKeyFFHPZSRTLPISRL-UHFFFAOYSA-N
XLogP4.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-5-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene?
The IUPAC name of 6-tert-butyl-5-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene (CID 123674232) is 6-tert-butyl-5-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 6-tert-butyl-5-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 6-tert-butyl-5-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene is CC1C=CC(OC(F)(F)F)=CC1C(C)(C)C.
What is the InChIKey of 6-tert-butyl-5-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene?
The InChIKey is FFHPZSRTLPISRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O/c1-8-5-6-9(16-12(13,14)15)7-10(8)11(2,3)4/h5-8,10H,1-4H3.
What are the key properties of 6-tert-butyl-5-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene?
6-tert-butyl-5-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene has a molecular weight of 234.26 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-5-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 123674232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).