3-methyl-8-(trifluoromethyl)benzo[b][1,4]benzoxazepine

C15H10F3NO — CID 139219186

IUPAC3-methyl-8-(trifluoromethyl)benzo[b][1,4]benzoxazepine
SMILESCc1ccc2c(c1)N=Cc1cc(C(F)(F)F)ccc1O2
InChIInChI=1S/C15H10F3NO/c1-9-2-4-14-12(6-9)19-8-10-7-11(15(16,17)18)3-5-13(10)20-14/h2-8H,1H3
InChIKeyQMVIVPUJFNKSGJ-UHFFFAOYSA-N
MW277.25 g/mol
LogP4.87
Rot. Bonds

About 3-methyl-8-(trifluoromethyl)benzo[b][1,4]benzoxazepine

3-methyl-8-(trifluoromethyl)benzo[b][1,4]benzoxazepine (PubChem CID 139219186) has the molecular formula C15H10F3NO and a molecular weight of 277.25 g/mol. Its IUPAC name is 3-methyl-8-(trifluoromethyl)benzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name3-methyl-8-(trifluoromethyl)benzo[b][1,4]benzoxazepine
PubChem CID139219186
Molecular FormulaC15H10F3NO
Molecular Weight277.25 g/mol
Exact Mass277.07
IUPAC Name3-methyl-8-(trifluoromethyl)benzo[b][1,4]benzoxazepine
SMILESCc1ccc2c(c1)N=Cc1cc(C(F)(F)F)ccc1O2
InChIInChI=1S/C15H10F3NO/c1-9-2-4-14-12(6-9)19-8-10-7-11(15(16,17)18)3-5-13(10)20-14/h2-8H,1H3
InChIKeyQMVIVPUJFNKSGJ-UHFFFAOYSA-N
XLogP4.87
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-methyl-8-(trifluoromethyl)benzo[b][1,4]benzoxazepine 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-8-(trifluoromethyl)benzo[b][1,4]benzoxazepine?
The IUPAC name of 3-methyl-8-(trifluoromethyl)benzo[b][1,4]benzoxazepine (CID 139219186) is 3-methyl-8-(trifluoromethyl)benzo[b][1,4]benzoxazepine.
What is the SMILES notation for 3-methyl-8-(trifluoromethyl)benzo[b][1,4]benzoxazepine?
The canonical SMILES for 3-methyl-8-(trifluoromethyl)benzo[b][1,4]benzoxazepine is Cc1ccc2c(c1)N=Cc1cc(C(F)(F)F)ccc1O2.
What is the InChIKey of 3-methyl-8-(trifluoromethyl)benzo[b][1,4]benzoxazepine?
The InChIKey is QMVIVPUJFNKSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO/c1-9-2-4-14-12(6-9)19-8-10-7-11(15(16,17)18)3-5-13(10)20-14/h2-8H,1H3.
What are the key properties of 3-methyl-8-(trifluoromethyl)benzo[b][1,4]benzoxazepine?
3-methyl-8-(trifluoromethyl)benzo[b][1,4]benzoxazepine has a molecular weight of 277.25 g/mol, XLogP of 4.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(trifluoromethyl)benzo[b][1,4]benzoxazepine is sourced from PubChem (CID 139219186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).