3-methyl-7-(trifluoromethyl)-4,5-dihydro-2H-cyclohepta[e][1,3]oxazine

C11H12F3NO — CID 166797261

IUPAC3-methyl-7-(trifluoromethyl)-4,5-dihydro-2H-cyclohepta[e][1,3]oxazine
SMILESCN1COC2=C(CC=C(C(F)(F)F)C=C2)C1
InChIInChI=1S/C11H12F3NO/c1-15-6-8-2-3-9(11(12,13)14)4-5-10(8)16-7-15/h3-5H,2,6-7H2,1H3
InChIKeyXHELJORVWPIRMS-UHFFFAOYSA-N
MW231.22 g/mol
LogP2.61
Rot. Bonds

About 3-methyl-7-(trifluoromethyl)-4,5-dihydro-2H-cyclohepta[e][1,3]oxazine

3-methyl-7-(trifluoromethyl)-4,5-dihydro-2H-cyclohepta[e][1,3]oxazine (PubChem CID 166797261) has the molecular formula C11H12F3NO and a molecular weight of 231.22 g/mol. Its IUPAC name is 3-methyl-7-(trifluoromethyl)-4,5-dihydro-2H-cyclohepta[e][1,3]oxazine.

Molecular Properties

Compound Name3-methyl-7-(trifluoromethyl)-4,5-dihydro-2H-cyclohepta[e][1,3]oxazine
PubChem CID166797261
Molecular FormulaC11H12F3NO
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name3-methyl-7-(trifluoromethyl)-4,5-dihydro-2H-cyclohepta[e][1,3]oxazine
SMILESCN1COC2=C(CC=C(C(F)(F)F)C=C2)C1
InChIInChI=1S/C11H12F3NO/c1-15-6-8-2-3-9(11(12,13)14)4-5-10(8)16-7-15/h3-5H,2,6-7H2,1H3
InChIKeyXHELJORVWPIRMS-UHFFFAOYSA-N
XLogP2.61
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-methyl-7-(trifluoromethyl)-4,5-dihydro-2H-cyclohepta[e][1,3]oxazine 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-methyl-7-(trifluoromethyl)-4,5-dihydro-2H-cyclohepta[e][1,3]oxazine?
The IUPAC name of 3-methyl-7-(trifluoromethyl)-4,5-dihydro-2H-cyclohepta[e][1,3]oxazine (CID 166797261) is 3-methyl-7-(trifluoromethyl)-4,5-dihydro-2H-cyclohepta[e][1,3]oxazine.
What is the SMILES notation for 3-methyl-7-(trifluoromethyl)-4,5-dihydro-2H-cyclohepta[e][1,3]oxazine?
The canonical SMILES for 3-methyl-7-(trifluoromethyl)-4,5-dihydro-2H-cyclohepta[e][1,3]oxazine is CN1COC2=C(CC=C(C(F)(F)F)C=C2)C1.
What is the InChIKey of 3-methyl-7-(trifluoromethyl)-4,5-dihydro-2H-cyclohepta[e][1,3]oxazine?
The InChIKey is XHELJORVWPIRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO/c1-15-6-8-2-3-9(11(12,13)14)4-5-10(8)16-7-15/h3-5H,2,6-7H2,1H3.
What are the key properties of 3-methyl-7-(trifluoromethyl)-4,5-dihydro-2H-cyclohepta[e][1,3]oxazine?
3-methyl-7-(trifluoromethyl)-4,5-dihydro-2H-cyclohepta[e][1,3]oxazine has a molecular weight of 231.22 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(trifluoromethyl)-4,5-dihydro-2H-cyclohepta[e][1,3]oxazine is sourced from PubChem (CID 166797261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).