3-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene

C9H9F5O — CID 173055891

IUPAC3-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene
SMILESCC1=CC(OC(F)F)(C(F)(F)F)C=CC1
InChIInChI=1S/C9H9F5O/c1-6-3-2-4-8(5-6,9(12,13)14)15-7(10)11/h2,4-5,7H,3H2,1H3
InChIKeyVYVZDZRPBKFMLO-UHFFFAOYSA-N
MW228.16 g/mol
LogP3.43
Rot. Bonds2

About 3-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene

3-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene (PubChem CID 173055891) has the molecular formula C9H9F5O and a molecular weight of 228.16 g/mol. Its IUPAC name is 3-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene.

Molecular Properties

Compound Name3-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene
PubChem CID173055891
Molecular FormulaC9H9F5O
Molecular Weight228.16 g/mol
Exact Mass228.06
IUPAC Name3-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene
SMILESCC1=CC(OC(F)F)(C(F)(F)F)C=CC1
InChIInChI=1S/C9H9F5O/c1-6-3-2-4-8(5-6,9(12,13)14)15-7(10)11/h2,4-5,7H,3H2,1H3
InChIKeyVYVZDZRPBKFMLO-UHFFFAOYSA-N
XLogP3.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.16
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene?
The IUPAC name of 3-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene (CID 173055891) is 3-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene.
What is the SMILES notation for 3-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene?
The canonical SMILES for 3-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene is CC1=CC(OC(F)F)(C(F)(F)F)C=CC1.
What is the InChIKey of 3-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene?
The InChIKey is VYVZDZRPBKFMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F5O/c1-6-3-2-4-8(5-6,9(12,13)14)15-7(10)11/h2,4-5,7H,3H2,1H3.
What are the key properties of 3-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene?
3-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene has a molecular weight of 228.16 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene is sourced from PubChem (CID 173055891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).