3-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyl-1,2,4-oxadiazole

C10H6BrF3N2O — CID 163238615

IUPAC3-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(-c2ccc(Br)c(C(F)(F)F)c2)no1
InChIInChI=1S/C10H6BrF3N2O/c1-5-15-9(16-17-5)6-2-3-8(11)7(4-6)10(12,13)14/h2-4H,1H3
InChIKeyBJHORDXYRUYTFA-UHFFFAOYSA-N
MW307.07 g/mol
LogP3.83
Rot. Bonds1

About 3-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyl-1,2,4-oxadiazole

3-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 163238615) has the molecular formula C10H6BrF3N2O and a molecular weight of 307.07 g/mol. Its IUPAC name is 3-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyl-1,2,4-oxadiazole
PubChem CID163238615
Molecular FormulaC10H6BrF3N2O
Molecular Weight307.07 g/mol
Exact Mass305.96
IUPAC Name3-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(-c2ccc(Br)c(C(F)(F)F)c2)no1
InChIInChI=1S/C10H6BrF3N2O/c1-5-15-9(16-17-5)6-2-3-8(11)7(4-6)10(12,13)14/h2-4H,1H3
InChIKeyBJHORDXYRUYTFA-UHFFFAOYSA-N
XLogP3.83
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.07
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyl-1,2,4-oxadiazole (CID 163238615) is 3-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(-c2ccc(Br)c(C(F)(F)F)c2)no1.
What is the InChIKey of 3-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is BJHORDXYRUYTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF3N2O/c1-5-15-9(16-17-5)6-2-3-8(11)7(4-6)10(12,13)14/h2-4H,1H3.
What are the key properties of 3-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyl-1,2,4-oxadiazole?
3-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 307.07 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 163238615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).