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

C9H3BrF3IN2O — CID 114771658

IUPAC2-[2-bromo-5-(trifluoromethyl)phenyl]-5-iodo-1,3,4-oxadiazole
SMILESFC(F)(F)c1ccc(Br)c(-c2nnc(I)o2)c1
InChIInChI=1S/C9H3BrF3IN2O/c10-6-2-1-4(9(11,12)13)3-5(6)7-15-16-8(14)17-7/h1-3H
InChIKeyJTWACTLCEFFRRO-UHFFFAOYSA-N
MW418.94 g/mol
LogP4.12
Rot. Bonds1

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

2-[2-bromo-5-(trifluoromethyl)phenyl]-5-iodo-1,3,4-oxadiazole (PubChem CID 114771658) has the molecular formula C9H3BrF3IN2O and a molecular weight of 418.94 g/mol. Its IUPAC name is 2-[2-bromo-5-(trifluoromethyl)phenyl]-5-iodo-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-bromo-5-(trifluoromethyl)phenyl]-5-iodo-1,3,4-oxadiazole
PubChem CID114771658
Molecular FormulaC9H3BrF3IN2O
Molecular Weight418.94 g/mol
Exact Mass417.84
IUPAC Name2-[2-bromo-5-(trifluoromethyl)phenyl]-5-iodo-1,3,4-oxadiazole
SMILESFC(F)(F)c1ccc(Br)c(-c2nnc(I)o2)c1
InChIInChI=1S/C9H3BrF3IN2O/c10-6-2-1-4(9(11,12)13)3-5(6)7-15-16-8(14)17-7/h1-3H
InChIKeyJTWACTLCEFFRRO-UHFFFAOYSA-N
XLogP4.12
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.94
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dibromophenyl)-5-iodo-1,3,4-oxadiazole
CID 107944229
5-(2-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
CID 59152546
2-(5-bromo-2-fluorophenyl)-5-iodo-1,3,4-oxadiazole
CID 114771851
2-(2-bromo-4-methylphenyl)-5-iodo-1,3,4-oxadiazole
CID 114771767
2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-iodo-1,3,4-oxadiazole
CID 114771699
1-bromo-2-(4-chlorophenyl)-4-(trifluoromethyl)benzene
CID 170795050
2-(2-bromothiophen-3-yl)-5-iodo-1,3,4-oxadiazole
CID 164653970
1-bromo-2-(4-methoxyphenyl)-4-(trifluoromethyl)benzene
CID 102110780
2-bromo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole
CID 114909560
(4R)-2-[2-bromo-5-(trifluoromethyl)phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
CID 139264038
3-[2-bromo-5-(trifluoromethyl)phenyl]-5-(chloromethyl)-4-methyl-1,2,4-triazole
CID 113302151
2-[2-bromo-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 142685767

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-5-(trifluoromethyl)phenyl]-5-iodo-1,3,4-oxadiazole?
The IUPAC name of 2-[2-bromo-5-(trifluoromethyl)phenyl]-5-iodo-1,3,4-oxadiazole (CID 114771658) is 2-[2-bromo-5-(trifluoromethyl)phenyl]-5-iodo-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-bromo-5-(trifluoromethyl)phenyl]-5-iodo-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-bromo-5-(trifluoromethyl)phenyl]-5-iodo-1,3,4-oxadiazole is FC(F)(F)c1ccc(Br)c(-c2nnc(I)o2)c1.
What is the InChIKey of 2-[2-bromo-5-(trifluoromethyl)phenyl]-5-iodo-1,3,4-oxadiazole?
The InChIKey is JTWACTLCEFFRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrF3IN2O/c10-6-2-1-4(9(11,12)13)3-5(6)7-15-16-8(14)17-7/h1-3H.
What are the key properties of 2-[2-bromo-5-(trifluoromethyl)phenyl]-5-iodo-1,3,4-oxadiazole?
2-[2-bromo-5-(trifluoromethyl)phenyl]-5-iodo-1,3,4-oxadiazole has a molecular weight of 418.94 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-5-(trifluoromethyl)phenyl]-5-iodo-1,3,4-oxadiazole is sourced from PubChem (CID 114771658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).