1-methyl-4-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)cyclohepta-1,3,5-triene

C11H10F6 — CID 138509487

IUPAC1-methyl-4-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)cyclohepta-1,3,5-triene
SMILESCC1=C(C(F)(F)F)C=C(CC(F)(F)F)C=CC1
InChIInChI=1S/C11H10F6/c1-7-3-2-4-8(6-10(12,13)14)5-9(7)11(15,16)17/h2,4-5H,3,6H2,1H3
InChIKeyZKPOWUXQVCLELY-UHFFFAOYSA-N
MW256.19 g/mol
LogP4.70
Rot. Bonds1

About 1-methyl-4-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)cyclohepta-1,3,5-triene

1-methyl-4-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)cyclohepta-1,3,5-triene (PubChem CID 138509487) has the molecular formula C11H10F6 and a molecular weight of 256.19 g/mol. Its IUPAC name is 1-methyl-4-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-methyl-4-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)cyclohepta-1,3,5-triene
PubChem CID138509487
Molecular FormulaC11H10F6
Molecular Weight256.19 g/mol
Exact Mass256.07
IUPAC Name1-methyl-4-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)cyclohepta-1,3,5-triene
SMILESCC1=C(C(F)(F)F)C=C(CC(F)(F)F)C=CC1
InChIInChI=1S/C11H10F6/c1-7-3-2-4-8(6-10(12,13)14)5-9(7)11(15,16)17/h2,4-5H,3,6H2,1H3
InChIKeyZKPOWUXQVCLELY-UHFFFAOYSA-N
XLogP4.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-methyl-4-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)cyclohepta-1,3,5-triene 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 1-methyl-4-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)cyclohepta-1,3,5-triene?
The IUPAC name of 1-methyl-4-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)cyclohepta-1,3,5-triene (CID 138509487) is 1-methyl-4-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 1-methyl-4-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)cyclohepta-1,3,5-triene?
The canonical SMILES for 1-methyl-4-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)cyclohepta-1,3,5-triene is CC1=C(C(F)(F)F)C=C(CC(F)(F)F)C=CC1.
What is the InChIKey of 1-methyl-4-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)cyclohepta-1,3,5-triene?
The InChIKey is ZKPOWUXQVCLELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6/c1-7-3-2-4-8(6-10(12,13)14)5-9(7)11(15,16)17/h2,4-5H,3,6H2,1H3.
What are the key properties of 1-methyl-4-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)cyclohepta-1,3,5-triene?
1-methyl-4-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)cyclohepta-1,3,5-triene has a molecular weight of 256.19 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 138509487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).