2-tert-butyl-1-methoxy-5-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene

C13H19F3O — CID 146199337

IUPAC2-tert-butyl-1-methoxy-5-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCOC1=C(C(C)(C)C)C(C(F)(F)F)=CC(C)C1
InChIInChI=1S/C13H19F3O/c1-8-6-9(13(14,15)16)11(12(2,3)4)10(7-8)17-5/h6,8H,7H2,1-5H3
InChIKeyOXWSSIAIWZHQGO-UHFFFAOYSA-N
MW248.29 g/mol
LogP4.46
Rot. Bonds1

About 2-tert-butyl-1-methoxy-5-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene

2-tert-butyl-1-methoxy-5-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 146199337) has the molecular formula C13H19F3O and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-tert-butyl-1-methoxy-5-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-tert-butyl-1-methoxy-5-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID146199337
Molecular FormulaC13H19F3O
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC Name2-tert-butyl-1-methoxy-5-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCOC1=C(C(C)(C)C)C(C(F)(F)F)=CC(C)C1
InChIInChI=1S/C13H19F3O/c1-8-6-9(13(14,15)16)11(12(2,3)4)10(7-8)17-5/h6,8H,7H2,1-5H3
InChIKeyOXWSSIAIWZHQGO-UHFFFAOYSA-N
XLogP4.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-methoxy-5-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 2-tert-butyl-1-methoxy-5-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene (CID 146199337) is 2-tert-butyl-1-methoxy-5-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-tert-butyl-1-methoxy-5-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-tert-butyl-1-methoxy-5-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene is COC1=C(C(C)(C)C)C(C(F)(F)F)=CC(C)C1.
What is the InChIKey of 2-tert-butyl-1-methoxy-5-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is OXWSSIAIWZHQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O/c1-8-6-9(13(14,15)16)11(12(2,3)4)10(7-8)17-5/h6,8H,7H2,1-5H3.
What are the key properties of 2-tert-butyl-1-methoxy-5-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene?
2-tert-butyl-1-methoxy-5-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 248.29 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-methoxy-5-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 146199337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).