4-methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene

C9H9F3O — CID 126745139

IUPAC4-methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene
SMILESCC1=CC=C(OC(F)(F)F)CC=C1
InChIInChI=1S/C9H9F3O/c1-7-3-2-4-8(6-5-7)13-9(10,11)12/h2-3,5-6H,4H2,1H3
InChIKeyDLXPLOCIXMYQDT-UHFFFAOYSA-N
MW190.16 g/mol
LogP3.31
Rot. Bonds1

About 4-methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene

4-methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene (PubChem CID 126745139) has the molecular formula C9H9F3O and a molecular weight of 190.16 g/mol. Its IUPAC name is 4-methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name4-methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene
PubChem CID126745139
Molecular FormulaC9H9F3O
Molecular Weight190.16 g/mol
Exact Mass190.06
IUPAC Name4-methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene
SMILESCC1=CC=C(OC(F)(F)F)CC=C1
InChIInChI=1S/C9H9F3O/c1-7-3-2-4-8(6-5-7)13-9(10,11)12/h2-3,5-6H,4H2,1H3
InChIKeyDLXPLOCIXMYQDT-UHFFFAOYSA-N
XLogP3.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene?
The IUPAC name of 4-methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene (CID 126745139) is 4-methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene.
What is the SMILES notation for 4-methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene?
The canonical SMILES for 4-methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene is CC1=CC=C(OC(F)(F)F)CC=C1.
What is the InChIKey of 4-methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene?
The InChIKey is DLXPLOCIXMYQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O/c1-7-3-2-4-8(6-5-7)13-9(10,11)12/h2-3,5-6H,4H2,1H3.
What are the key properties of 4-methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene?
4-methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene has a molecular weight of 190.16 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene is sourced from PubChem (CID 126745139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).