3-[4-fluoro-2-(trifluoromethyl)phenyl]-4H-1,2,4-thiadiazol-5-one

C9H4F4N2OS — CID 155681883

IUPAC3-[4-fluoro-2-(trifluoromethyl)phenyl]-4H-1,2,4-thiadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(F)cc2C(F)(F)F)ns1
InChIInChI=1S/C9H4F4N2OS/c10-4-1-2-5(6(3-4)9(11,12)13)7-14-8(16)17-15-7/h1-3H,(H,14,15,16)
InChIKeyQKXUBNAUECHJDG-UHFFFAOYSA-N
MW264.20 g/mol
LogP2.66
Rot. Bonds1

About 3-[4-fluoro-2-(trifluoromethyl)phenyl]-4H-1,2,4-thiadiazol-5-one

3-[4-fluoro-2-(trifluoromethyl)phenyl]-4H-1,2,4-thiadiazol-5-one (PubChem CID 155681883) has the molecular formula C9H4F4N2OS and a molecular weight of 264.20 g/mol. Its IUPAC name is 3-[4-fluoro-2-(trifluoromethyl)phenyl]-4H-1,2,4-thiadiazol-5-one.

Molecular Properties

Compound Name3-[4-fluoro-2-(trifluoromethyl)phenyl]-4H-1,2,4-thiadiazol-5-one
PubChem CID155681883
Molecular FormulaC9H4F4N2OS
Molecular Weight264.20 g/mol
Exact Mass264.00
IUPAC Name3-[4-fluoro-2-(trifluoromethyl)phenyl]-4H-1,2,4-thiadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(F)cc2C(F)(F)F)ns1
InChIInChI=1S/C9H4F4N2OS/c10-4-1-2-5(6(3-4)9(11,12)13)7-14-8(16)17-15-7/h1-3H,(H,14,15,16)
InChIKeyQKXUBNAUECHJDG-UHFFFAOYSA-N
XLogP2.66
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-4H-1,2,4-thiadiazol-5-one?
The IUPAC name of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-4H-1,2,4-thiadiazol-5-one (CID 155681883) is 3-[4-fluoro-2-(trifluoromethyl)phenyl]-4H-1,2,4-thiadiazol-5-one.
What is the SMILES notation for 3-[4-fluoro-2-(trifluoromethyl)phenyl]-4H-1,2,4-thiadiazol-5-one?
The canonical SMILES for 3-[4-fluoro-2-(trifluoromethyl)phenyl]-4H-1,2,4-thiadiazol-5-one is O=c1[nH]c(-c2ccc(F)cc2C(F)(F)F)ns1.
What is the InChIKey of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-4H-1,2,4-thiadiazol-5-one?
The InChIKey is QKXUBNAUECHJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F4N2OS/c10-4-1-2-5(6(3-4)9(11,12)13)7-14-8(16)17-15-7/h1-3H,(H,14,15,16).
What are the key properties of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-4H-1,2,4-thiadiazol-5-one?
3-[4-fluoro-2-(trifluoromethyl)phenyl]-4H-1,2,4-thiadiazol-5-one has a molecular weight of 264.20 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-2-(trifluoromethyl)phenyl]-4H-1,2,4-thiadiazol-5-one is sourced from PubChem (CID 155681883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).