2-(4-bromo-3-methoxyphenyl)-5-(difluoromethyl)-1,3,4-oxadiazole

C10H7BrF2N2O2 — CID 170557754

IUPAC2-(4-bromo-3-methoxyphenyl)-5-(difluoromethyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(C(F)F)o2)ccc1Br
InChIInChI=1S/C10H7BrF2N2O2/c1-16-7-4-5(2-3-6(7)11)9-14-15-10(17-9)8(12)13/h2-4,8H,1H3
InChIKeyXFBINRQFGCAUHK-UHFFFAOYSA-N
MW305.08 g/mol
LogP3.45
Rot. Bonds3

About 2-(4-bromo-3-methoxyphenyl)-5-(difluoromethyl)-1,3,4-oxadiazole

2-(4-bromo-3-methoxyphenyl)-5-(difluoromethyl)-1,3,4-oxadiazole (PubChem CID 170557754) has the molecular formula C10H7BrF2N2O2 and a molecular weight of 305.08 g/mol. Its IUPAC name is 2-(4-bromo-3-methoxyphenyl)-5-(difluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-bromo-3-methoxyphenyl)-5-(difluoromethyl)-1,3,4-oxadiazole
PubChem CID170557754
Molecular FormulaC10H7BrF2N2O2
Molecular Weight305.08 g/mol
Exact Mass303.97
IUPAC Name2-(4-bromo-3-methoxyphenyl)-5-(difluoromethyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(C(F)F)o2)ccc1Br
InChIInChI=1S/C10H7BrF2N2O2/c1-16-7-4-5(2-3-6(7)11)9-14-15-10(17-9)8(12)13/h2-4,8H,1H3
InChIKeyXFBINRQFGCAUHK-UHFFFAOYSA-N
XLogP3.45
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.08
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methoxyphenyl)-5-(difluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-bromo-3-methoxyphenyl)-5-(difluoromethyl)-1,3,4-oxadiazole (CID 170557754) is 2-(4-bromo-3-methoxyphenyl)-5-(difluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-bromo-3-methoxyphenyl)-5-(difluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-bromo-3-methoxyphenyl)-5-(difluoromethyl)-1,3,4-oxadiazole is COc1cc(-c2nnc(C(F)F)o2)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methoxyphenyl)-5-(difluoromethyl)-1,3,4-oxadiazole?
The InChIKey is XFBINRQFGCAUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF2N2O2/c1-16-7-4-5(2-3-6(7)11)9-14-15-10(17-9)8(12)13/h2-4,8H,1H3.
What are the key properties of 2-(4-bromo-3-methoxyphenyl)-5-(difluoromethyl)-1,3,4-oxadiazole?
2-(4-bromo-3-methoxyphenyl)-5-(difluoromethyl)-1,3,4-oxadiazole has a molecular weight of 305.08 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methoxyphenyl)-5-(difluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 170557754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).