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

C16H11F3N2O — CID 19614165

IUPAC3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C16H11F3N2O/c1-10-2-4-11(5-3-10)14-20-15(22-21-14)12-6-8-13(9-7-12)16(17,18)19/h2-9H,1H3
InChIKeyYKGRTDRBFQTMRP-UHFFFAOYSA-N
MW304.27 g/mol
LogP4.73
Rot. Bonds2

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

3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 19614165) has the molecular formula C16H11F3N2O and a molecular weight of 304.27 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID19614165
Molecular FormulaC16H11F3N2O
Molecular Weight304.27 g/mol
Exact Mass304.08
IUPAC Name3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C16H11F3N2O/c1-10-2-4-11(5-3-10)14-20-15(22-21-14)12-6-8-13(9-7-12)16(17,18)19/h2-9H,1H3
InChIKeyYKGRTDRBFQTMRP-UHFFFAOYSA-N
XLogP4.73
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 1362600
3-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 118624363
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2741597
3-(4-bromophenyl)-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 752268
3,5-bis[4-(4-tert-butylphenyl)phenyl]-1,2,4-oxadiazole
CID 23379869
2-methyl-5-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
CID 53141075
3-bromo-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 112571611
5-(6-chloro-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 1472030
3-methoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 10105857
3-(4-methylphenyl)-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-1,2,4-oxadiazole
CID 75527949
5-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 5298146
N-methyl-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 104698800

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 19614165) is 3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is Cc1ccc(-c2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is YKGRTDRBFQTMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O/c1-10-2-4-11(5-3-10)14-20-15(22-21-14)12-6-8-13(9-7-12)16(17,18)19/h2-9H,1H3.
What are the key properties of 3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 304.27 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 19614165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).