[4-[5-methyl-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]methanamine

C11H12F3N3O — CID 57487799

IUPAC[4-[5-methyl-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]methanamine
SMILESCC1(C(F)(F)F)N=C(c2ccc(CN)cc2)NO1
InChIInChI=1S/C11H12F3N3O/c1-10(11(12,13)14)16-9(17-18-10)8-4-2-7(6-15)3-5-8/h2-5H,6,15H2,1H3,(H,16,17)
InChIKeyYXJAOJPPPFOSHH-UHFFFAOYSA-N
MW259.23 g/mol
LogP1.71
Rot. Bonds2

About [4-[5-methyl-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]methanamine

[4-[5-methyl-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]methanamine (PubChem CID 57487799) has the molecular formula C11H12F3N3O and a molecular weight of 259.23 g/mol. Its IUPAC name is [4-[5-methyl-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[5-methyl-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]methanamine
PubChem CID57487799
Molecular FormulaC11H12F3N3O
Molecular Weight259.23 g/mol
Exact Mass259.09
IUPAC Name[4-[5-methyl-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]methanamine
SMILESCC1(C(F)(F)F)N=C(c2ccc(CN)cc2)NO1
InChIInChI=1S/C11H12F3N3O/c1-10(11(12,13)14)16-9(17-18-10)8-4-2-7(6-15)3-5-8/h2-5H,6,15H2,1H3,(H,16,17)
InChIKeyYXJAOJPPPFOSHH-UHFFFAOYSA-N
XLogP1.71
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[5-methyl-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]methanamine?
The IUPAC name of [4-[5-methyl-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]methanamine (CID 57487799) is [4-[5-methyl-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]methanamine.
What is the SMILES notation for [4-[5-methyl-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]methanamine?
The canonical SMILES for [4-[5-methyl-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]methanamine is CC1(C(F)(F)F)N=C(c2ccc(CN)cc2)NO1.
What is the InChIKey of [4-[5-methyl-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]methanamine?
The InChIKey is YXJAOJPPPFOSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O/c1-10(11(12,13)14)16-9(17-18-10)8-4-2-7(6-15)3-5-8/h2-5H,6,15H2,1H3,(H,16,17).
What are the key properties of [4-[5-methyl-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]methanamine?
[4-[5-methyl-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]methanamine has a molecular weight of 259.23 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-methyl-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]methanamine is sourced from PubChem (CID 57487799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).