5-(1-methoxyethyl)-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene

C12H12F6O — CID 134172316

IUPAC5-(1-methoxyethyl)-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene
SMILESCOC(C)C1=CCC(C(F)(F)F)=CC(C(F)(F)F)=C1
InChIInChI=1S/C12H12F6O/c1-7(19-2)8-3-4-9(11(13,14)15)6-10(5-8)12(16,17)18/h3,5-7H,4H2,1-2H3
InChIKeyCUYFRQAERZRWCU-UHFFFAOYSA-N
MW286.22 g/mol
LogP4.33
Rot. Bonds2

About 5-(1-methoxyethyl)-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene

5-(1-methoxyethyl)-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene (PubChem CID 134172316) has the molecular formula C12H12F6O and a molecular weight of 286.22 g/mol. Its IUPAC name is 5-(1-methoxyethyl)-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name5-(1-methoxyethyl)-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene
PubChem CID134172316
Molecular FormulaC12H12F6O
Molecular Weight286.22 g/mol
Exact Mass286.08
IUPAC Name5-(1-methoxyethyl)-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene
SMILESCOC(C)C1=CCC(C(F)(F)F)=CC(C(F)(F)F)=C1
InChIInChI=1S/C12H12F6O/c1-7(19-2)8-3-4-9(11(13,14)15)6-10(5-8)12(16,17)18/h3,5-7H,4H2,1-2H3
InChIKeyCUYFRQAERZRWCU-UHFFFAOYSA-N
XLogP4.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methoxyethyl)-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene?
The IUPAC name of 5-(1-methoxyethyl)-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene (CID 134172316) is 5-(1-methoxyethyl)-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 5-(1-methoxyethyl)-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene?
The canonical SMILES for 5-(1-methoxyethyl)-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene is COC(C)C1=CCC(C(F)(F)F)=CC(C(F)(F)F)=C1.
What is the InChIKey of 5-(1-methoxyethyl)-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene?
The InChIKey is CUYFRQAERZRWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6O/c1-7(19-2)8-3-4-9(11(13,14)15)6-10(5-8)12(16,17)18/h3,5-7H,4H2,1-2H3.
What are the key properties of 5-(1-methoxyethyl)-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene?
5-(1-methoxyethyl)-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene has a molecular weight of 286.22 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methoxyethyl)-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 134172316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).