2-(3-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazole

C13H13F3N2O — CID 130427978

IUPAC2-(3-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCc1cc(-c2nnc(C(F)(F)F)o2)ccc1C(C)C
InChIInChI=1S/C13H13F3N2O/c1-7(2)10-5-4-9(6-8(10)3)11-17-18-12(19-11)13(14,15)16/h4-7H,1-3H3
InChIKeyXTDMNUNTWFDMBK-UHFFFAOYSA-N
MW270.25 g/mol
LogP4.19
Rot. Bonds2

About 2-(3-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazole

2-(3-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazole (PubChem CID 130427978) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 2-(3-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazole
PubChem CID130427978
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name2-(3-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCc1cc(-c2nnc(C(F)(F)F)o2)ccc1C(C)C
InChIInChI=1S/C13H13F3N2O/c1-7(2)10-5-4-9(6-8(10)3)11-17-18-12(19-11)13(14,15)16/h4-7H,1-3H3
InChIKeyXTDMNUNTWFDMBK-UHFFFAOYSA-N
XLogP4.19
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 138717926
2-(4-fluorophenyl)-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 178189718
2-chloro-N-[2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]acetamide
CID 2781090
2-(3-iodophenyl)-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 171390427
1-(2,4-dichlorophenyl)-3-[2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea
CID 2727780
2-(4-fluoro-3-methylphenyl)-5-[2,4,6-tri(propan-2-yl)phenyl]-1,3,4-oxadiazole
CID 56648793
4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one
CID 146309694
4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 139473568
1-[N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]ethanol
CID 146660268
7-methyl-N-[[2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 147456940
N-[[2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,1-dioxo-N-phenyl-1,4-thiazinane-4-carboxamide
CID 162598419
2-(3,4-dimethylphenyl)-5-methyl-1,3,4-oxadiazole
CID 53017476

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(3-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazole (CID 130427978) is 2-(3-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazole is Cc1cc(-c2nnc(C(F)(F)F)o2)ccc1C(C)C.
What is the InChIKey of 2-(3-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazole?
The InChIKey is XTDMNUNTWFDMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c1-7(2)10-5-4-9(6-8(10)3)11-17-18-12(19-11)13(14,15)16/h4-7H,1-3H3.
What are the key properties of 2-(3-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazole?
2-(3-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazole has a molecular weight of 270.25 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 130427978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).