2,5-dimethyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]-6H-1,2,4-oxadiazin-3-amine

C18H18F3N3O2 — CID 59262507

IUPAC2,5-dimethyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]-6H-1,2,4-oxadiazin-3-amine
SMILESCN1OCC(C)(c2cccc(-c3cccc(OC(F)(F)F)c3)c2)N=C1N
InChIInChI=1S/C18H18F3N3O2/c1-17(11-25-24(2)16(22)23-17)14-7-3-5-12(9-14)13-6-4-8-15(10-13)26-18(19,20)21/h3-10H,11H2,1-2H3,(H2,22,23)
InChIKeyJYJVOJXGNVRSQF-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.66
Rot. Bonds3

About 2,5-dimethyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]-6H-1,2,4-oxadiazin-3-amine

2,5-dimethyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]-6H-1,2,4-oxadiazin-3-amine (PubChem CID 59262507) has the molecular formula C18H18F3N3O2 and a molecular weight of 365.36 g/mol. Its IUPAC name is 2,5-dimethyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]-6H-1,2,4-oxadiazin-3-amine.

Molecular Properties

Compound Name2,5-dimethyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]-6H-1,2,4-oxadiazin-3-amine
PubChem CID59262507
Molecular FormulaC18H18F3N3O2
Molecular Weight365.36 g/mol
Exact Mass365.14
IUPAC Name2,5-dimethyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]-6H-1,2,4-oxadiazin-3-amine
SMILESCN1OCC(C)(c2cccc(-c3cccc(OC(F)(F)F)c3)c2)N=C1N
InChIInChI=1S/C18H18F3N3O2/c1-17(11-25-24(2)16(22)23-17)14-7-3-5-12(9-14)13-6-4-8-15(10-13)26-18(19,20)21/h3-10H,11H2,1-2H3,(H2,22,23)
InChIKeyJYJVOJXGNVRSQF-UHFFFAOYSA-N
XLogP3.66
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.66
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]-6H-1,2,4-oxadiazin-3-amine?
The IUPAC name of 2,5-dimethyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]-6H-1,2,4-oxadiazin-3-amine (CID 59262507) is 2,5-dimethyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]-6H-1,2,4-oxadiazin-3-amine.
What is the SMILES notation for 2,5-dimethyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]-6H-1,2,4-oxadiazin-3-amine?
The canonical SMILES for 2,5-dimethyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]-6H-1,2,4-oxadiazin-3-amine is CN1OCC(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]-6H-1,2,4-oxadiazin-3-amine?
The InChIKey is JYJVOJXGNVRSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2/c1-17(11-25-24(2)16(22)23-17)14-7-3-5-12(9-14)13-6-4-8-15(10-13)26-18(19,20)21/h3-10H,11H2,1-2H3,(H2,22,23).
What are the key properties of 2,5-dimethyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]-6H-1,2,4-oxadiazin-3-amine?
2,5-dimethyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]-6H-1,2,4-oxadiazin-3-amine has a molecular weight of 365.36 g/mol, XLogP of 3.66, 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]-6H-1,2,4-oxadiazin-3-amine is sourced from PubChem (CID 59262507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).