[6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]indol-1-yl] thiohypofluorite

C13H5BrClF4N3S — CID 139335831

IUPAC[6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]indol-1-yl] thiohypofluorite
SMILESFSn1cc(-c2nc(Cl)ncc2C(F)(F)F)c2ccc(Br)cc21
InChIInChI=1S/C13H5BrClF4N3S/c14-6-1-2-7-8(5-22(23-19)10(7)3-6)11-9(13(16,17)18)4-20-12(15)21-11/h1-5H
InChIKeyOOWRLNHWTLYWKV-UHFFFAOYSA-N
MW426.62 g/mol
LogP5.91
Rot. Bonds2

About [6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]indol-1-yl] thiohypofluorite

[6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]indol-1-yl] thiohypofluorite (PubChem CID 139335831) has the molecular formula C13H5BrClF4N3S and a molecular weight of 426.62 g/mol. Its IUPAC name is [6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]indol-1-yl] thiohypofluorite.

Molecular Properties

Compound Name[6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]indol-1-yl] thiohypofluorite
PubChem CID139335831
Molecular FormulaC13H5BrClF4N3S
Molecular Weight426.62 g/mol
Exact Mass424.90
IUPAC Name[6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]indol-1-yl] thiohypofluorite
SMILESFSn1cc(-c2nc(Cl)ncc2C(F)(F)F)c2ccc(Br)cc21
InChIInChI=1S/C13H5BrClF4N3S/c14-6-1-2-7-8(5-22(23-19)10(7)3-6)11-9(13(16,17)18)4-20-12(15)21-11/h1-5H
InChIKeyOOWRLNHWTLYWKV-UHFFFAOYSA-N
XLogP5.91
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.62
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]indol-1-yl] thiohypofluorite?
The IUPAC name of [6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]indol-1-yl] thiohypofluorite (CID 139335831) is [6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]indol-1-yl] thiohypofluorite.
What is the SMILES notation for [6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]indol-1-yl] thiohypofluorite?
The canonical SMILES for [6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]indol-1-yl] thiohypofluorite is FSn1cc(-c2nc(Cl)ncc2C(F)(F)F)c2ccc(Br)cc21.
What is the InChIKey of [6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]indol-1-yl] thiohypofluorite?
The InChIKey is OOWRLNHWTLYWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5BrClF4N3S/c14-6-1-2-7-8(5-22(23-19)10(7)3-6)11-9(13(16,17)18)4-20-12(15)21-11/h1-5H.
What are the key properties of [6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]indol-1-yl] thiohypofluorite?
[6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]indol-1-yl] thiohypofluorite has a molecular weight of 426.62 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]indol-1-yl] thiohypofluorite is sourced from PubChem (CID 139335831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).