2-[(5-bromo-2-fluorophenoxy)methyl]-5-ethoxy-1,3,4-thiadiazole

C11H10BrFN2O2S — CID 166088333

IUPAC2-[(5-bromo-2-fluorophenoxy)methyl]-5-ethoxy-1,3,4-thiadiazole
SMILESCCOc1nnc(COc2cc(Br)ccc2F)s1
InChIInChI=1S/C11H10BrFN2O2S/c1-2-16-11-15-14-10(18-11)6-17-9-5-7(12)3-4-8(9)13/h3-5H,2,6H2,1H3
InChIKeyFEFZVXZUKSPYJG-UHFFFAOYSA-N
MW333.18 g/mol
LogP3.42
Rot. Bonds5

About 2-[(5-bromo-2-fluorophenoxy)methyl]-5-ethoxy-1,3,4-thiadiazole

2-[(5-bromo-2-fluorophenoxy)methyl]-5-ethoxy-1,3,4-thiadiazole (PubChem CID 166088333) has the molecular formula C11H10BrFN2O2S and a molecular weight of 333.18 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenoxy)methyl]-5-ethoxy-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenoxy)methyl]-5-ethoxy-1,3,4-thiadiazole
PubChem CID166088333
Molecular FormulaC11H10BrFN2O2S
Molecular Weight333.18 g/mol
Exact Mass331.96
IUPAC Name2-[(5-bromo-2-fluorophenoxy)methyl]-5-ethoxy-1,3,4-thiadiazole
SMILESCCOc1nnc(COc2cc(Br)ccc2F)s1
InChIInChI=1S/C11H10BrFN2O2S/c1-2-16-11-15-14-10(18-11)6-17-9-5-7(12)3-4-8(9)13/h3-5H,2,6H2,1H3
InChIKeyFEFZVXZUKSPYJG-UHFFFAOYSA-N
XLogP3.42
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenoxy)methyl]-5-ethoxy-1,3,4-thiadiazole?
The IUPAC name of 2-[(5-bromo-2-fluorophenoxy)methyl]-5-ethoxy-1,3,4-thiadiazole (CID 166088333) is 2-[(5-bromo-2-fluorophenoxy)methyl]-5-ethoxy-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenoxy)methyl]-5-ethoxy-1,3,4-thiadiazole?
The canonical SMILES for 2-[(5-bromo-2-fluorophenoxy)methyl]-5-ethoxy-1,3,4-thiadiazole is CCOc1nnc(COc2cc(Br)ccc2F)s1.
What is the InChIKey of 2-[(5-bromo-2-fluorophenoxy)methyl]-5-ethoxy-1,3,4-thiadiazole?
The InChIKey is FEFZVXZUKSPYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN2O2S/c1-2-16-11-15-14-10(18-11)6-17-9-5-7(12)3-4-8(9)13/h3-5H,2,6H2,1H3.
What are the key properties of 2-[(5-bromo-2-fluorophenoxy)methyl]-5-ethoxy-1,3,4-thiadiazole?
2-[(5-bromo-2-fluorophenoxy)methyl]-5-ethoxy-1,3,4-thiadiazole has a molecular weight of 333.18 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenoxy)methyl]-5-ethoxy-1,3,4-thiadiazole is sourced from PubChem (CID 166088333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).