6-bromo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]thiochromen-4-one

C20H16BrF3N2OS — CID 22575934

IUPAC6-bromo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]thiochromen-4-one
SMILESO=c1c(N2CCN(c3cccc(C(F)(F)F)c3)CC2)csc2ccc(Br)cc12
InChIInChI=1S/C20H16BrF3N2OS/c21-14-4-5-18-16(11-14)19(27)17(12-28-18)26-8-6-25(7-9-26)15-3-1-2-13(10-15)20(22,23)24/h1-5,10-12H,6-9H2
InChIKeyVYHNGZURELRDAG-UHFFFAOYSA-N
MW469.33 g/mol
LogP5.37
Rot. Bonds2

About 6-bromo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]thiochromen-4-one

6-bromo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]thiochromen-4-one (PubChem CID 22575934) has the molecular formula C20H16BrF3N2OS and a molecular weight of 469.33 g/mol. Its IUPAC name is 6-bromo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]thiochromen-4-one.

Molecular Properties

Compound Name6-bromo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]thiochromen-4-one
PubChem CID22575934
Molecular FormulaC20H16BrF3N2OS
Molecular Weight469.33 g/mol
Exact Mass468.01
IUPAC Name6-bromo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]thiochromen-4-one
SMILESO=c1c(N2CCN(c3cccc(C(F)(F)F)c3)CC2)csc2ccc(Br)cc12
InChIInChI=1S/C20H16BrF3N2OS/c21-14-4-5-18-16(11-14)19(27)17(12-28-18)26-8-6-25(7-9-26)15-3-1-2-13(10-15)20(22,23)24/h1-5,10-12H,6-9H2
InChIKeyVYHNGZURELRDAG-UHFFFAOYSA-N
XLogP5.37
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.33
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]thiochromen-4-one?
The IUPAC name of 6-bromo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]thiochromen-4-one (CID 22575934) is 6-bromo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]thiochromen-4-one.
What is the SMILES notation for 6-bromo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]thiochromen-4-one?
The canonical SMILES for 6-bromo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]thiochromen-4-one is O=c1c(N2CCN(c3cccc(C(F)(F)F)c3)CC2)csc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]thiochromen-4-one?
The InChIKey is VYHNGZURELRDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF3N2OS/c21-14-4-5-18-16(11-14)19(27)17(12-28-18)26-8-6-25(7-9-26)15-3-1-2-13(10-15)20(22,23)24/h1-5,10-12H,6-9H2.
What are the key properties of 6-bromo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]thiochromen-4-one?
6-bromo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]thiochromen-4-one has a molecular weight of 469.33 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]thiochromen-4-one is sourced from PubChem (CID 22575934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).