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

C16H12BrF3N2O — CID 143909984

IUPAC5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole
SMILESCc1ccccc1C1=NC(c2cc(Br)cc(C(F)(F)F)c2)ON1
InChIInChI=1S/C16H12BrF3N2O/c1-9-4-2-3-5-13(9)14-21-15(23-22-14)10-6-11(16(18,19)20)8-12(17)7-10/h2-8,15H,1H3,(H,21,22)
InChIKeyNLMCBXXEAUXSGD-UHFFFAOYSA-N
MW385.18 g/mol
LogP4.76
Rot. Bonds2

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

5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole (PubChem CID 143909984) has the molecular formula C16H12BrF3N2O and a molecular weight of 385.18 g/mol. Its IUPAC name is 5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole
PubChem CID143909984
Molecular FormulaC16H12BrF3N2O
Molecular Weight385.18 g/mol
Exact Mass384.01
IUPAC Name5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole
SMILESCc1ccccc1C1=NC(c2cc(Br)cc(C(F)(F)F)c2)ON1
InChIInChI=1S/C16H12BrF3N2O/c1-9-4-2-3-5-13(9)14-21-15(23-22-14)10-6-11(16(18,19)20)8-12(17)7-10/h2-8,15H,1H3,(H,21,22)
InChIKeyNLMCBXXEAUXSGD-UHFFFAOYSA-N
XLogP4.76
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.18
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-Bromophenyl)-3-phenyl-2,5-dihydro-1,2,4-oxadiazole
CID 4463708
5-(2,4-Difluorophenyl)-3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole
CID 2998681
[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanamine
CID 140174617
3-(2-Methylphenyl)-5-[3-phenyl-5-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole
CID 143910029
3-Phenyl-5-[3-phenyl-5-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole
CID 143910130
5-[3-Bromo-5-(trifluoromethyl)phenyl]-3-phenyl-2,3-dihydro-1,2,4-oxadiazole
CID 143910147
5-[3,5-Bis(trifluoromethyl)phenyl]-3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole
CID 143910158
Ethane;3-phenyl-5-[3-phenyl-5-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole
CID 143910290
(5S)-5-(2,6-difluorophenyl)-3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole
CID 2346998
(5S)-5-(2,4-difluorophenyl)-3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole
CID 2645872
(5R)-5-(2,4-difluorophenyl)-3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole
CID 2645875
5-(2,6-Difluorophenyl)-3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole
CID 4963255

Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole?
The IUPAC name of 5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole (CID 143909984) is 5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole is Cc1ccccc1C1=NC(c2cc(Br)cc(C(F)(F)F)c2)ON1.
What is the InChIKey of 5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole?
The InChIKey is NLMCBXXEAUXSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3N2O/c1-9-4-2-3-5-13(9)14-21-15(23-22-14)10-6-11(16(18,19)20)8-12(17)7-10/h2-8,15H,1H3,(H,21,22).
What are the key properties of 5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole?
5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole has a molecular weight of 385.18 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole is sourced from PubChem (CID 143909984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).