6-chloro-9-(trifluoromethyl)benzo[b][1,4]benzoxazepine

C14H7ClF3NO — CID 67007246

IUPAC6-chloro-9-(trifluoromethyl)benzo[b][1,4]benzoxazepine
SMILESFC(F)(F)c1ccc2c(c1)Oc1ccccc1N=C2Cl
InChIInChI=1S/C14H7ClF3NO/c15-13-9-6-5-8(14(16,17)18)7-12(9)20-11-4-2-1-3-10(11)19-13/h1-7H
InChIKeyWEYYKMLMLYJPSF-UHFFFAOYSA-N
MW297.66 g/mol
LogP5.13
Rot. Bonds

About 6-chloro-9-(trifluoromethyl)benzo[b][1,4]benzoxazepine

6-chloro-9-(trifluoromethyl)benzo[b][1,4]benzoxazepine (PubChem CID 67007246) has the molecular formula C14H7ClF3NO and a molecular weight of 297.66 g/mol. Its IUPAC name is 6-chloro-9-(trifluoromethyl)benzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name6-chloro-9-(trifluoromethyl)benzo[b][1,4]benzoxazepine
PubChem CID67007246
Molecular FormulaC14H7ClF3NO
Molecular Weight297.66 g/mol
Exact Mass297.02
IUPAC Name6-chloro-9-(trifluoromethyl)benzo[b][1,4]benzoxazepine
SMILESFC(F)(F)c1ccc2c(c1)Oc1ccccc1N=C2Cl
InChIInChI=1S/C14H7ClF3NO/c15-13-9-6-5-8(14(16,17)18)7-12(9)20-11-4-2-1-3-10(11)19-13/h1-7H
InChIKeyWEYYKMLMLYJPSF-UHFFFAOYSA-N
XLogP5.13
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.66
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-chloro-9-(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 6-chloro-9-(trifluoromethyl)benzo[b][1,4]benzoxazepine?
The IUPAC name of 6-chloro-9-(trifluoromethyl)benzo[b][1,4]benzoxazepine (CID 67007246) is 6-chloro-9-(trifluoromethyl)benzo[b][1,4]benzoxazepine.
What is the SMILES notation for 6-chloro-9-(trifluoromethyl)benzo[b][1,4]benzoxazepine?
The canonical SMILES for 6-chloro-9-(trifluoromethyl)benzo[b][1,4]benzoxazepine is FC(F)(F)c1ccc2c(c1)Oc1ccccc1N=C2Cl.
What is the InChIKey of 6-chloro-9-(trifluoromethyl)benzo[b][1,4]benzoxazepine?
The InChIKey is WEYYKMLMLYJPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF3NO/c15-13-9-6-5-8(14(16,17)18)7-12(9)20-11-4-2-1-3-10(11)19-13/h1-7H.
What are the key properties of 6-chloro-9-(trifluoromethyl)benzo[b][1,4]benzoxazepine?
6-chloro-9-(trifluoromethyl)benzo[b][1,4]benzoxazepine has a molecular weight of 297.66 g/mol, XLogP of 5.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-(trifluoromethyl)benzo[b][1,4]benzoxazepine is sourced from PubChem (CID 67007246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).