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

C9H11F3O2 — CID 70661534

IUPAC5-methoxy-6-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCOC1C=CC(OC(F)(F)F)=CC1C
InChIInChI=1S/C9H11F3O2/c1-6-5-7(14-9(10,11)12)3-4-8(6)13-2/h3-6,8H,1-2H3
InChIKeyJMLALLBHGSHEKW-UHFFFAOYSA-N
MW208.18 g/mol
LogP2.63
Rot. Bonds2

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

5-methoxy-6-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene (PubChem CID 70661534) has the molecular formula C9H11F3O2 and a molecular weight of 208.18 g/mol. Its IUPAC name is 5-methoxy-6-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-methoxy-6-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
PubChem CID70661534
Molecular FormulaC9H11F3O2
Molecular Weight208.18 g/mol
Exact Mass208.07
IUPAC Name5-methoxy-6-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCOC1C=CC(OC(F)(F)F)=CC1C
InChIInChI=1S/C9H11F3O2/c1-6-5-7(14-9(10,11)12)3-4-8(6)13-2/h3-6,8H,1-2H3
InChIKeyJMLALLBHGSHEKW-UHFFFAOYSA-N
XLogP2.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene?
The IUPAC name of 5-methoxy-6-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene (CID 70661534) is 5-methoxy-6-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 5-methoxy-6-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 5-methoxy-6-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene is COC1C=CC(OC(F)(F)F)=CC1C.
What is the InChIKey of 5-methoxy-6-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene?
The InChIKey is JMLALLBHGSHEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O2/c1-6-5-7(14-9(10,11)12)3-4-8(6)13-2/h3-6,8H,1-2H3.
What are the key properties of 5-methoxy-6-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene?
5-methoxy-6-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene has a molecular weight of 208.18 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 70661534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).