2-[3-(trifluoromethyl)phenyl]-1,4-oxazepane

C12H14F3NO — CID 43498386

IUPAC2-[3-(trifluoromethyl)phenyl]-1,4-oxazepane
SMILESFC(F)(F)c1cccc(C2CNCCCO2)c1
InChIInChI=1S/C12H14F3NO/c13-12(14,15)10-4-1-3-9(7-10)11-8-16-5-2-6-17-11/h1,3-4,7,11,16H,2,5-6,8H2
InChIKeyFEMCDFLXJPUBGA-UHFFFAOYSA-N
MW245.24 g/mol
LogP2.76
Rot. Bonds1

About 2-[3-(trifluoromethyl)phenyl]-1,4-oxazepane

2-[3-(trifluoromethyl)phenyl]-1,4-oxazepane (PubChem CID 43498386) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]-1,4-oxazepane.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]-1,4-oxazepane
PubChem CID43498386
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name2-[3-(trifluoromethyl)phenyl]-1,4-oxazepane
SMILESFC(F)(F)c1cccc(C2CNCCCO2)c1
InChIInChI=1S/C12H14F3NO/c13-12(14,15)10-4-1-3-9(7-10)11-8-16-5-2-6-17-11/h1,3-4,7,11,16H,2,5-6,8H2
InChIKeyFEMCDFLXJPUBGA-UHFFFAOYSA-N
XLogP2.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[3-(trifluoromethyl)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 2-[3-(trifluoromethyl)phenyl]-1,4-oxazepane?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]-1,4-oxazepane (CID 43498386) is 2-[3-(trifluoromethyl)phenyl]-1,4-oxazepane.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]-1,4-oxazepane?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]-1,4-oxazepane is FC(F)(F)c1cccc(C2CNCCCO2)c1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]-1,4-oxazepane?
The InChIKey is FEMCDFLXJPUBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO/c13-12(14,15)10-4-1-3-9(7-10)11-8-16-5-2-6-17-11/h1,3-4,7,11,16H,2,5-6,8H2.
What are the key properties of 2-[3-(trifluoromethyl)phenyl]-1,4-oxazepane?
2-[3-(trifluoromethyl)phenyl]-1,4-oxazepane has a molecular weight of 245.24 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]-1,4-oxazepane is sourced from PubChem (CID 43498386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).