6-tert-butyl-3-(trifluoromethyl)-4H-azepine

C11H14F3N — CID 162562451

IUPAC6-tert-butyl-3-(trifluoromethyl)-4H-azepine
SMILESCC(C)(C)C1=CCC(C(F)(F)F)=CN=C1
InChIInChI=1S/C11H14F3N/c1-10(2,3)8-4-5-9(7-15-6-8)11(12,13)14/h4,6-7H,5H2,1-3H3
InChIKeyWUCJHTPFIROLQM-UHFFFAOYSA-N
MW217.23 g/mol
LogP3.88
Rot. Bonds

About 6-tert-butyl-3-(trifluoromethyl)-4H-azepine

6-tert-butyl-3-(trifluoromethyl)-4H-azepine (PubChem CID 162562451) has the molecular formula C11H14F3N and a molecular weight of 217.23 g/mol. Its IUPAC name is 6-tert-butyl-3-(trifluoromethyl)-4H-azepine.

Molecular Properties

Compound Name6-tert-butyl-3-(trifluoromethyl)-4H-azepine
PubChem CID162562451
Molecular FormulaC11H14F3N
Molecular Weight217.23 g/mol
Exact Mass217.11
IUPAC Name6-tert-butyl-3-(trifluoromethyl)-4H-azepine
SMILESCC(C)(C)C1=CCC(C(F)(F)F)=CN=C1
InChIInChI=1S/C11H14F3N/c1-10(2,3)8-4-5-9(7-15-6-8)11(12,13)14/h4,6-7H,5H2,1-3H3
InChIKeyWUCJHTPFIROLQM-UHFFFAOYSA-N
XLogP3.88
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 6-tert-butyl-3-(trifluoromethyl)-4H-azepine 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-tert-butyl-3-(trifluoromethyl)-4H-azepine?
The IUPAC name of 6-tert-butyl-3-(trifluoromethyl)-4H-azepine (CID 162562451) is 6-tert-butyl-3-(trifluoromethyl)-4H-azepine.
What is the SMILES notation for 6-tert-butyl-3-(trifluoromethyl)-4H-azepine?
The canonical SMILES for 6-tert-butyl-3-(trifluoromethyl)-4H-azepine is CC(C)(C)C1=CCC(C(F)(F)F)=CN=C1.
What is the InChIKey of 6-tert-butyl-3-(trifluoromethyl)-4H-azepine?
The InChIKey is WUCJHTPFIROLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N/c1-10(2,3)8-4-5-9(7-15-6-8)11(12,13)14/h4,6-7H,5H2,1-3H3.
What are the key properties of 6-tert-butyl-3-(trifluoromethyl)-4H-azepine?
6-tert-butyl-3-(trifluoromethyl)-4H-azepine has a molecular weight of 217.23 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-(trifluoromethyl)-4H-azepine is sourced from PubChem (CID 162562451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).