3-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]-5-ethyl-1,2,4-oxadiazole

C12H10BrF3N2O3 — CID 102674600

IUPAC3-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]-5-ethyl-1,2,4-oxadiazole
SMILESCCc1nc(COc2ccc(OC(F)(F)F)c(Br)c2)no1
InChIInChI=1S/C12H10BrF3N2O3/c1-2-11-17-10(18-21-11)6-19-7-3-4-9(8(13)5-7)20-12(14,15)16/h3-5H,2,6H2,1H3
InChIKeyJTIKFKJDTHRWER-UHFFFAOYSA-N
MW367.12 g/mol
LogP3.87
Rot. Bonds5

About 3-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]-5-ethyl-1,2,4-oxadiazole

3-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]-5-ethyl-1,2,4-oxadiazole (PubChem CID 102674600) has the molecular formula C12H10BrF3N2O3 and a molecular weight of 367.12 g/mol. Its IUPAC name is 3-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]-5-ethyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]-5-ethyl-1,2,4-oxadiazole
PubChem CID102674600
Molecular FormulaC12H10BrF3N2O3
Molecular Weight367.12 g/mol
Exact Mass365.98
IUPAC Name3-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]-5-ethyl-1,2,4-oxadiazole
SMILESCCc1nc(COc2ccc(OC(F)(F)F)c(Br)c2)no1
InChIInChI=1S/C12H10BrF3N2O3/c1-2-11-17-10(18-21-11)6-19-7-3-4-9(8(13)5-7)20-12(14,15)16/h3-5H,2,6H2,1H3
InChIKeyJTIKFKJDTHRWER-UHFFFAOYSA-N
XLogP3.87
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.12
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]-3-ethyl-1,2,4-oxadiazole
CID 102674590
3-[(2-bromo-4-methylphenoxy)methyl]-5-ethyl-1,2,4-oxadiazole
CID 54959293
5-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]-2-methyltetrazole
CID 107043127
5-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]-1,3-thiazol-2-amine
CID 102714952
3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenol
CID 61497436
3-[(5-bromo-2-fluorophenoxy)methyl]-5-ethyl-1,2,4-oxadiazole
CID 115918530
2-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]-4-methyl-1,3-thiazole
CID 102714697
3-[(4-bromo-3-methylphenoxy)methyl]-5-propyl-1,2,4-oxadiazole
CID 81300449
2-bromo-4-heptoxy-1-(trifluoromethoxy)benzene
CID 102714644
3-[(3,5-dichlorophenoxy)methyl]-5-ethyl-1,2,4-oxadiazole
CID 52734301
N-[[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 63063220
2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-5-fluorobenzoic acid
CID 115297819

Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]-5-ethyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]-5-ethyl-1,2,4-oxadiazole (CID 102674600) is 3-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]-5-ethyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]-5-ethyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]-5-ethyl-1,2,4-oxadiazole is CCc1nc(COc2ccc(OC(F)(F)F)c(Br)c2)no1.
What is the InChIKey of 3-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]-5-ethyl-1,2,4-oxadiazole?
The InChIKey is JTIKFKJDTHRWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N2O3/c1-2-11-17-10(18-21-11)6-19-7-3-4-9(8(13)5-7)20-12(14,15)16/h3-5H,2,6H2,1H3.
What are the key properties of 3-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]-5-ethyl-1,2,4-oxadiazole?
3-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]-5-ethyl-1,2,4-oxadiazole has a molecular weight of 367.12 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]-5-ethyl-1,2,4-oxadiazole is sourced from PubChem (CID 102674600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).