5-chloro-3-fluoro-8-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepine

C15H9ClF4S — CID 21449887

IUPAC5-chloro-3-fluoro-8-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepine
SMILESFc1ccc2c(c1)C(Cl)Cc1cc(C(F)(F)F)ccc1S2
InChIInChI=1S/C15H9ClF4S/c16-12-6-8-5-9(15(18,19)20)1-3-13(8)21-14-4-2-10(17)7-11(12)14/h1-5,7,12H,6H2
InChIKeyVWDJQTYSKIEBJG-UHFFFAOYSA-N
MW332.75 g/mol
LogP5.83
Rot. Bonds

About 5-chloro-3-fluoro-8-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepine

5-chloro-3-fluoro-8-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepine (PubChem CID 21449887) has the molecular formula C15H9ClF4S and a molecular weight of 332.75 g/mol. Its IUPAC name is 5-chloro-3-fluoro-8-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepine.

Molecular Properties

Compound Name5-chloro-3-fluoro-8-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepine
PubChem CID21449887
Molecular FormulaC15H9ClF4S
Molecular Weight332.75 g/mol
Exact Mass332.00
IUPAC Name5-chloro-3-fluoro-8-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepine
SMILESFc1ccc2c(c1)C(Cl)Cc1cc(C(F)(F)F)ccc1S2
InChIInChI=1S/C15H9ClF4S/c16-12-6-8-5-9(15(18,19)20)1-3-13(8)21-14-4-2-10(17)7-11(12)14/h1-5,7,12H,6H2
InChIKeyVWDJQTYSKIEBJG-UHFFFAOYSA-N
XLogP5.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.75
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-fluoro-8-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepine?
The IUPAC name of 5-chloro-3-fluoro-8-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepine (CID 21449887) is 5-chloro-3-fluoro-8-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepine.
What is the SMILES notation for 5-chloro-3-fluoro-8-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepine?
The canonical SMILES for 5-chloro-3-fluoro-8-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepine is Fc1ccc2c(c1)C(Cl)Cc1cc(C(F)(F)F)ccc1S2.
What is the InChIKey of 5-chloro-3-fluoro-8-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepine?
The InChIKey is VWDJQTYSKIEBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF4S/c16-12-6-8-5-9(15(18,19)20)1-3-13(8)21-14-4-2-10(17)7-11(12)14/h1-5,7,12H,6H2.
What are the key properties of 5-chloro-3-fluoro-8-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepine?
5-chloro-3-fluoro-8-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepine has a molecular weight of 332.75 g/mol, XLogP of 5.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-fluoro-8-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepine is sourced from PubChem (CID 21449887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).