3-(2-methylpropyl)-5-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]-1,2,4-oxadiazole

C18H21F3N2O2 — CID 154748305

IUPAC3-(2-methylpropyl)-5-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]-1,2,4-oxadiazole
SMILESCC(C)Cc1noc(C2(c3cccc(C(F)(F)F)c3)CCOCC2)n1
InChIInChI=1S/C18H21F3N2O2/c1-12(2)10-15-22-16(25-23-15)17(6-8-24-9-7-17)13-4-3-5-14(11-13)18(19,20)21/h3-5,11-12H,6-10H2,1-2H3
InChIKeyXXFCSYSBUNQATK-UHFFFAOYSA-N
MW354.37 g/mol
LogP4.38
Rot. Bonds4

About 3-(2-methylpropyl)-5-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]-1,2,4-oxadiazole

3-(2-methylpropyl)-5-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]-1,2,4-oxadiazole (PubChem CID 154748305) has the molecular formula C18H21F3N2O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is 3-(2-methylpropyl)-5-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-methylpropyl)-5-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]-1,2,4-oxadiazole
PubChem CID154748305
Molecular FormulaC18H21F3N2O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC Name3-(2-methylpropyl)-5-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]-1,2,4-oxadiazole
SMILESCC(C)Cc1noc(C2(c3cccc(C(F)(F)F)c3)CCOCC2)n1
InChIInChI=1S/C18H21F3N2O2/c1-12(2)10-15-22-16(25-23-15)17(6-8-24-9-7-17)13-4-3-5-14(11-13)18(19,20)21/h3-5,11-12H,6-10H2,1-2H3
InChIKeyXXFCSYSBUNQATK-UHFFFAOYSA-N
XLogP4.38
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-[5-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120868974
N-methyl-1-[5-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120867345
N-methyl-1-[5-[4-(4-methylphenyl)oxan-4-yl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120868305
1-[5-[4-(4-bromophenyl)oxan-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120867821
2-(cyclohexylmethyl)-5-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]-1,3,4-oxadiazole
CID 56804142
N-methyl-1-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 115079251
1-[(1S)-1-cyclopropylethyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]urea
CID 94656629
2-chloro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)aniline
CID 55893231
2-hydroxy-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)oxan-4-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 126820143
1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine
CID 81161289
3,5-dimethyl-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-1,2-oxazole-4-sulfonamide
CID 71886504
3-[[5-[1-(3-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 71863997

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-5-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-methylpropyl)-5-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]-1,2,4-oxadiazole (CID 154748305) is 3-(2-methylpropyl)-5-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-methylpropyl)-5-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-methylpropyl)-5-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]-1,2,4-oxadiazole is CC(C)Cc1noc(C2(c3cccc(C(F)(F)F)c3)CCOCC2)n1.
What is the InChIKey of 3-(2-methylpropyl)-5-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]-1,2,4-oxadiazole?
The InChIKey is XXFCSYSBUNQATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O2/c1-12(2)10-15-22-16(25-23-15)17(6-8-24-9-7-17)13-4-3-5-14(11-13)18(19,20)21/h3-5,11-12H,6-10H2,1-2H3.
What are the key properties of 3-(2-methylpropyl)-5-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]-1,2,4-oxadiazole?
3-(2-methylpropyl)-5-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]-1,2,4-oxadiazole has a molecular weight of 354.37 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-5-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 154748305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).