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

C12H12F3N3O2 — CID 43560016

IUPAC(4-ethoxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine
SMILESCCOc1ccc(C(N)c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C12H12F3N3O2/c1-2-19-8-5-3-7(4-6-8)9(16)10-17-11(20-18-10)12(13,14)15/h3-6,9H,2,16H2,1H3
InChIKeyAWSBLJBWPFKEEX-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.54
Rot. Bonds4

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

(4-ethoxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine (PubChem CID 43560016) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is (4-ethoxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine.

Molecular Properties

Compound Name(4-ethoxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine
PubChem CID43560016
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC Name(4-ethoxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine
SMILESCCOc1ccc(C(N)c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C12H12F3N3O2/c1-2-19-8-5-3-7(4-6-8)9(16)10-17-11(20-18-10)12(13,14)15/h3-6,9H,2,16H2,1H3
InChIKeyAWSBLJBWPFKEEX-UHFFFAOYSA-N
XLogP2.54
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-propan-2-yloxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 60916940
(5-tert-butyl-1,2,4-oxadiazol-3-yl)-(4-propoxyphenyl)methanamine
CID 62496967
(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
(R)-(4-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239826
(5-tert-butyl-1,2,4-oxadiazol-3-yl)-(4-fluorophenyl)methanamine
CID 43559883
2-propoxy-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104634345
(3-ethoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methanamine
CID 60874665
(2,4-dichlorophenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 43560027
1-(4-ethoxyphenyl)-3,3,3-trifluoropropan-1-amine
CID 43197123
(3-propylimidazol-4-yl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 66131234
(5-ethyl-1,2,4-oxadiazol-3-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanamine
CID 43559370

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine?
The IUPAC name of (4-ethoxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine (CID 43560016) is (4-ethoxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine.
What is the SMILES notation for (4-ethoxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine?
The canonical SMILES for (4-ethoxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine is CCOc1ccc(C(N)c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of (4-ethoxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine?
The InChIKey is AWSBLJBWPFKEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c1-2-19-8-5-3-7(4-6-8)9(16)10-17-11(20-18-10)12(13,14)15/h3-6,9H,2,16H2,1H3.
What are the key properties of (4-ethoxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine?
(4-ethoxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine has a molecular weight of 287.24 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine is sourced from PubChem (CID 43560016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).