6-methyl-2-[4-(trifluoromethoxy)phenyl]-1,4-oxazepane

C13H16F3NO2 — CID 65034952

IUPAC6-methyl-2-[4-(trifluoromethoxy)phenyl]-1,4-oxazepane
SMILESCC1CNCC(c2ccc(OC(F)(F)F)cc2)OC1
InChIInChI=1S/C13H16F3NO2/c1-9-6-17-7-12(18-8-9)10-2-4-11(5-3-10)19-13(14,15)16/h2-5,9,12,17H,6-8H2,1H3
InChIKeyLWOFOVVYJPEEMX-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.88
Rot. Bonds2

About 6-methyl-2-[4-(trifluoromethoxy)phenyl]-1,4-oxazepane

6-methyl-2-[4-(trifluoromethoxy)phenyl]-1,4-oxazepane (PubChem CID 65034952) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 6-methyl-2-[4-(trifluoromethoxy)phenyl]-1,4-oxazepane.

Molecular Properties

Compound Name6-methyl-2-[4-(trifluoromethoxy)phenyl]-1,4-oxazepane
PubChem CID65034952
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name6-methyl-2-[4-(trifluoromethoxy)phenyl]-1,4-oxazepane
SMILESCC1CNCC(c2ccc(OC(F)(F)F)cc2)OC1
InChIInChI=1S/C13H16F3NO2/c1-9-6-17-7-12(18-8-9)10-2-4-11(5-3-10)19-13(14,15)16/h2-5,9,12,17H,6-8H2,1H3
InChIKeyLWOFOVVYJPEEMX-UHFFFAOYSA-N
XLogP2.88
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-methyl-2-[4-(trifluoromethoxy)phenyl]-1,4-oxazepane 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 6-methyl-2-[4-(trifluoromethoxy)phenyl]-1,4-oxazepane?
The IUPAC name of 6-methyl-2-[4-(trifluoromethoxy)phenyl]-1,4-oxazepane (CID 65034952) is 6-methyl-2-[4-(trifluoromethoxy)phenyl]-1,4-oxazepane.
What is the SMILES notation for 6-methyl-2-[4-(trifluoromethoxy)phenyl]-1,4-oxazepane?
The canonical SMILES for 6-methyl-2-[4-(trifluoromethoxy)phenyl]-1,4-oxazepane is CC1CNCC(c2ccc(OC(F)(F)F)cc2)OC1.
What is the InChIKey of 6-methyl-2-[4-(trifluoromethoxy)phenyl]-1,4-oxazepane?
The InChIKey is LWOFOVVYJPEEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-9-6-17-7-12(18-8-9)10-2-4-11(5-3-10)19-13(14,15)16/h2-5,9,12,17H,6-8H2,1H3.
What are the key properties of 6-methyl-2-[4-(trifluoromethoxy)phenyl]-1,4-oxazepane?
6-methyl-2-[4-(trifluoromethoxy)phenyl]-1,4-oxazepane has a molecular weight of 275.27 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[4-(trifluoromethoxy)phenyl]-1,4-oxazepane is sourced from PubChem (CID 65034952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).