2-methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene

C8H9F3O — CID 121446234

IUPAC2-methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCC1=C(OC(F)(F)F)CCC=C1
InChIInChI=1S/C8H9F3O/c1-6-4-2-3-5-7(6)12-8(9,10)11/h2,4H,3,5H2,1H3
InChIKeyUBFUHISXUAVATP-UHFFFAOYSA-N
MW178.15 g/mol
LogP3.15
Rot. Bonds1

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

2-methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene (PubChem CID 121446234) has the molecular formula C8H9F3O and a molecular weight of 178.15 g/mol. Its IUPAC name is 2-methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
PubChem CID121446234
Molecular FormulaC8H9F3O
Molecular Weight178.15 g/mol
Exact Mass178.06
IUPAC Name2-methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCC1=C(OC(F)(F)F)CCC=C1
InChIInChI=1S/C8H9F3O/c1-6-4-2-3-5-7(6)12-8(9,10)11/h2,4H,3,5H2,1H3
InChIKeyUBFUHISXUAVATP-UHFFFAOYSA-N
XLogP3.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene?
The IUPAC name of 2-methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene (CID 121446234) is 2-methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 2-methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 2-methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene is CC1=C(OC(F)(F)F)CCC=C1.
What is the InChIKey of 2-methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene?
The InChIKey is UBFUHISXUAVATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O/c1-6-4-2-3-5-7(6)12-8(9,10)11/h2,4H,3,5H2,1H3.
What are the key properties of 2-methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene?
2-methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene has a molecular weight of 178.15 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 121446234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).