2,5-dimethyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]-1,2,4-oxadiazol-3-amine

C17H16F3N3O2 — CID 59262556

IUPAC2,5-dimethyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]-1,2,4-oxadiazol-3-amine
SMILESCN1OC(C)(c2cccc(-c3cccc(OC(F)(F)F)c3)c2)N=C1N
InChIInChI=1S/C17H16F3N3O2/c1-16(22-15(21)23(2)25-16)13-7-3-5-11(9-13)12-6-4-8-14(10-12)24-17(18,19)20/h3-10H,1-2H3,(H2,21,22)
InChIKeyWKJBVYBRATZXCQ-UHFFFAOYSA-N
MW351.33 g/mol
LogP3.62
Rot. Bonds3

About 2,5-dimethyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]-1,2,4-oxadiazol-3-amine

2,5-dimethyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]-1,2,4-oxadiazol-3-amine (PubChem CID 59262556) has the molecular formula C17H16F3N3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 2,5-dimethyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]-1,2,4-oxadiazol-3-amine.

Molecular Properties

Compound Name2,5-dimethyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]-1,2,4-oxadiazol-3-amine
PubChem CID59262556
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Name2,5-dimethyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]-1,2,4-oxadiazol-3-amine
SMILESCN1OC(C)(c2cccc(-c3cccc(OC(F)(F)F)c3)c2)N=C1N
InChIInChI=1S/C17H16F3N3O2/c1-16(22-15(21)23(2)25-16)13-7-3-5-11(9-13)12-6-4-8-14(10-12)24-17(18,19)20/h3-10H,1-2H3,(H2,21,22)
InChIKeyWKJBVYBRATZXCQ-UHFFFAOYSA-N
XLogP3.62
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]-1,2,4-oxadiazol-3-amine?
The IUPAC name of 2,5-dimethyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]-1,2,4-oxadiazol-3-amine (CID 59262556) is 2,5-dimethyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]-1,2,4-oxadiazol-3-amine.
What is the SMILES notation for 2,5-dimethyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]-1,2,4-oxadiazol-3-amine?
The canonical SMILES for 2,5-dimethyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]-1,2,4-oxadiazol-3-amine is CN1OC(C)(c2cccc(-c3cccc(OC(F)(F)F)c3)c2)N=C1N.
What is the InChIKey of 2,5-dimethyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]-1,2,4-oxadiazol-3-amine?
The InChIKey is WKJBVYBRATZXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2/c1-16(22-15(21)23(2)25-16)13-7-3-5-11(9-13)12-6-4-8-14(10-12)24-17(18,19)20/h3-10H,1-2H3,(H2,21,22).
What are the key properties of 2,5-dimethyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]-1,2,4-oxadiazol-3-amine?
2,5-dimethyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]-1,2,4-oxadiazol-3-amine has a molecular weight of 351.33 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]-1,2,4-oxadiazol-3-amine is sourced from PubChem (CID 59262556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).