9-(trifluoromethyl)benzo[b][1,4]benzothiazepine

C14H8F3NS — CID 139219181

IUPAC9-(trifluoromethyl)benzo[b][1,4]benzothiazepine
SMILESFC(F)(F)c1ccc2c(c1)Sc1ccccc1N=C2
InChIInChI=1S/C14H8F3NS/c15-14(16,17)10-6-5-9-8-18-11-3-1-2-4-12(11)19-13(9)7-10/h1-8H
InChIKeyVWHZTOZWJGLWIL-UHFFFAOYSA-N
MW279.29 g/mol
LogP4.92
Rot. Bonds

About 9-(trifluoromethyl)benzo[b][1,4]benzothiazepine

9-(trifluoromethyl)benzo[b][1,4]benzothiazepine (PubChem CID 139219181) has the molecular formula C14H8F3NS and a molecular weight of 279.29 g/mol. Its IUPAC name is 9-(trifluoromethyl)benzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name9-(trifluoromethyl)benzo[b][1,4]benzothiazepine
PubChem CID139219181
Molecular FormulaC14H8F3NS
Molecular Weight279.29 g/mol
Exact Mass279.03
IUPAC Name9-(trifluoromethyl)benzo[b][1,4]benzothiazepine
SMILESFC(F)(F)c1ccc2c(c1)Sc1ccccc1N=C2
InChIInChI=1S/C14H8F3NS/c15-14(16,17)10-6-5-9-8-18-11-3-1-2-4-12(11)19-13(9)7-10/h1-8H
InChIKeyVWHZTOZWJGLWIL-UHFFFAOYSA-N
XLogP4.92
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-(trifluoromethyl)benzo[b][1,4]benzothiazepine?
The IUPAC name of 9-(trifluoromethyl)benzo[b][1,4]benzothiazepine (CID 139219181) is 9-(trifluoromethyl)benzo[b][1,4]benzothiazepine.
What is the SMILES notation for 9-(trifluoromethyl)benzo[b][1,4]benzothiazepine?
The canonical SMILES for 9-(trifluoromethyl)benzo[b][1,4]benzothiazepine is FC(F)(F)c1ccc2c(c1)Sc1ccccc1N=C2.
What is the InChIKey of 9-(trifluoromethyl)benzo[b][1,4]benzothiazepine?
The InChIKey is VWHZTOZWJGLWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NS/c15-14(16,17)10-6-5-9-8-18-11-3-1-2-4-12(11)19-13(9)7-10/h1-8H.
What are the key properties of 9-(trifluoromethyl)benzo[b][1,4]benzothiazepine?
9-(trifluoromethyl)benzo[b][1,4]benzothiazepine has a molecular weight of 279.29 g/mol, XLogP of 4.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(trifluoromethyl)benzo[b][1,4]benzothiazepine is sourced from PubChem (CID 139219181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).