3-(trifluoromethyl)-4,5-dihydro-1H-benzo[b][1,4]benzothiazepin-6-one

C14H10F3NOS — CID 67715532

IUPAC3-(trifluoromethyl)-4,5-dihydro-1H-benzo[b][1,4]benzothiazepin-6-one
SMILESO=C1NC2=C(CC=C(C(F)(F)F)C2)Sc2ccccc21
InChIInChI=1S/C14H10F3NOS/c15-14(16,17)8-5-6-12-10(7-8)18-13(19)9-3-1-2-4-11(9)20-12/h1-5H,6-7H2,(H,18,19)
InChIKeyHUXKATRULQEXND-UHFFFAOYSA-N
MW297.30 g/mol
LogP4.02
Rot. Bonds

About 3-(trifluoromethyl)-4,5-dihydro-1H-benzo[b][1,4]benzothiazepin-6-one

3-(trifluoromethyl)-4,5-dihydro-1H-benzo[b][1,4]benzothiazepin-6-one (PubChem CID 67715532) has the molecular formula C14H10F3NOS and a molecular weight of 297.30 g/mol. Its IUPAC name is 3-(trifluoromethyl)-4,5-dihydro-1H-benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name3-(trifluoromethyl)-4,5-dihydro-1H-benzo[b][1,4]benzothiazepin-6-one
PubChem CID67715532
Molecular FormulaC14H10F3NOS
Molecular Weight297.30 g/mol
Exact Mass297.04
IUPAC Name3-(trifluoromethyl)-4,5-dihydro-1H-benzo[b][1,4]benzothiazepin-6-one
SMILESO=C1NC2=C(CC=C(C(F)(F)F)C2)Sc2ccccc21
InChIInChI=1S/C14H10F3NOS/c15-14(16,17)8-5-6-12-10(7-8)18-13(19)9-3-1-2-4-11(9)20-12/h1-5H,6-7H2,(H,18,19)
InChIKeyHUXKATRULQEXND-UHFFFAOYSA-N
XLogP4.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-4,5-dihydro-1H-benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 3-(trifluoromethyl)-4,5-dihydro-1H-benzo[b][1,4]benzothiazepin-6-one (CID 67715532) is 3-(trifluoromethyl)-4,5-dihydro-1H-benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 3-(trifluoromethyl)-4,5-dihydro-1H-benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 3-(trifluoromethyl)-4,5-dihydro-1H-benzo[b][1,4]benzothiazepin-6-one is O=C1NC2=C(CC=C(C(F)(F)F)C2)Sc2ccccc21.
What is the InChIKey of 3-(trifluoromethyl)-4,5-dihydro-1H-benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is HUXKATRULQEXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NOS/c15-14(16,17)8-5-6-12-10(7-8)18-13(19)9-3-1-2-4-11(9)20-12/h1-5H,6-7H2,(H,18,19).
What are the key properties of 3-(trifluoromethyl)-4,5-dihydro-1H-benzo[b][1,4]benzothiazepin-6-one?
3-(trifluoromethyl)-4,5-dihydro-1H-benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 297.30 g/mol, XLogP of 4.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-4,5-dihydro-1H-benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 67715532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).