2-bromo-5-[4-(trifluoromethyl)phenoxy]-1,3,4-thiadiazole

C9H4BrF3N2OS — CID 64625070

IUPAC2-bromo-5-[4-(trifluoromethyl)phenoxy]-1,3,4-thiadiazole
SMILESFC(F)(F)c1ccc(Oc2nnc(Br)s2)cc1
InChIInChI=1S/C9H4BrF3N2OS/c10-7-14-15-8(17-7)16-6-3-1-5(2-4-6)9(11,12)13/h1-4H
InChIKeySHQUFGWXLSCZKZ-UHFFFAOYSA-N
MW325.11 g/mol
LogP4.11
Rot. Bonds2

About 2-bromo-5-[4-(trifluoromethyl)phenoxy]-1,3,4-thiadiazole

2-bromo-5-[4-(trifluoromethyl)phenoxy]-1,3,4-thiadiazole (PubChem CID 64625070) has the molecular formula C9H4BrF3N2OS and a molecular weight of 325.11 g/mol. Its IUPAC name is 2-bromo-5-[4-(trifluoromethyl)phenoxy]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-[4-(trifluoromethyl)phenoxy]-1,3,4-thiadiazole
PubChem CID64625070
Molecular FormulaC9H4BrF3N2OS
Molecular Weight325.11 g/mol
Exact Mass323.92
IUPAC Name2-bromo-5-[4-(trifluoromethyl)phenoxy]-1,3,4-thiadiazole
SMILESFC(F)(F)c1ccc(Oc2nnc(Br)s2)cc1
InChIInChI=1S/C9H4BrF3N2OS/c10-7-14-15-8(17-7)16-6-3-1-5(2-4-6)9(11,12)13/h1-4H
InChIKeySHQUFGWXLSCZKZ-UHFFFAOYSA-N
XLogP4.11
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.11
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[4-(trifluoromethyl)phenoxy]-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-[4-(trifluoromethyl)phenoxy]-1,3,4-thiadiazole (CID 64625070) is 2-bromo-5-[4-(trifluoromethyl)phenoxy]-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-[4-(trifluoromethyl)phenoxy]-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-[4-(trifluoromethyl)phenoxy]-1,3,4-thiadiazole is FC(F)(F)c1ccc(Oc2nnc(Br)s2)cc1.
What is the InChIKey of 2-bromo-5-[4-(trifluoromethyl)phenoxy]-1,3,4-thiadiazole?
The InChIKey is SHQUFGWXLSCZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF3N2OS/c10-7-14-15-8(17-7)16-6-3-1-5(2-4-6)9(11,12)13/h1-4H.
What are the key properties of 2-bromo-5-[4-(trifluoromethyl)phenoxy]-1,3,4-thiadiazole?
2-bromo-5-[4-(trifluoromethyl)phenoxy]-1,3,4-thiadiazole has a molecular weight of 325.11 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[4-(trifluoromethyl)phenoxy]-1,3,4-thiadiazole is sourced from PubChem (CID 64625070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).