(4-propan-2-yloxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine

C13H14F3N3O2 — CID 60916940

IUPAC(4-propan-2-yloxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine
SMILESCC(C)Oc1ccc(C(N)c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C13H14F3N3O2/c1-7(2)20-9-5-3-8(4-6-9)10(17)11-18-12(21-19-11)13(14,15)16/h3-7,10H,17H2,1-2H3
InChIKeyHBTKLRUUWREODE-UHFFFAOYSA-N
MW301.27 g/mol
LogP2.92
Rot. Bonds4

About (4-propan-2-yloxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine

(4-propan-2-yloxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine (PubChem CID 60916940) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is (4-propan-2-yloxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine.

Molecular Properties

Compound Name(4-propan-2-yloxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine
PubChem CID60916940
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name(4-propan-2-yloxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine
SMILESCC(C)Oc1ccc(C(N)c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C13H14F3N3O2/c1-7(2)20-9-5-3-8(4-6-9)10(17)11-18-12(21-19-11)13(14,15)16/h3-7,10H,17H2,1-2H3
InChIKeyHBTKLRUUWREODE-UHFFFAOYSA-N
XLogP2.92
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-ethoxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 43560016
(4-iodophenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 114283080
(6-methoxy-3-pyridinyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 114937758
1,2,4-oxadiazol-3-yl-(4-propan-2-yloxyphenyl)methanamine
CID 54932919
(5-tert-butyl-1,2,4-oxadiazol-3-yl)-(4-fluorophenyl)methanamine
CID 43559883
(5-tert-butyl-1,2,4-oxadiazol-3-yl)-(4-tert-butylphenyl)methanamine
CID 43559856
(5-tert-butyl-1,2,4-oxadiazol-3-yl)-(4-propoxyphenyl)methanamine
CID 62496967
1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 103594655
(4-propan-2-yloxyphenyl)-(4-propan-2-ylphenyl)methanamine
CID 43120932
2-propoxy-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104634345
(1S)-2,2,2-trifluoro-1-(4-propan-2-yloxyphenyl)ethanamine;hydrochloride
CID 171250019
(5-bromo-2-methoxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 43559979

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-yloxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine?
The IUPAC name of (4-propan-2-yloxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine (CID 60916940) is (4-propan-2-yloxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine.
What is the SMILES notation for (4-propan-2-yloxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine?
The canonical SMILES for (4-propan-2-yloxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine is CC(C)Oc1ccc(C(N)c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of (4-propan-2-yloxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine?
The InChIKey is HBTKLRUUWREODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-7(2)20-9-5-3-8(4-6-9)10(17)11-18-12(21-19-11)13(14,15)16/h3-7,10H,17H2,1-2H3.
What are the key properties of (4-propan-2-yloxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine?
(4-propan-2-yloxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine has a molecular weight of 301.27 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-yloxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine is sourced from PubChem (CID 60916940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).