2-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine

C11H10F3N3O — CID 82007703

IUPAC2-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
SMILESNCCc1ccc(-c2nc(C(F)(F)F)no2)cc1
InChIInChI=1S/C11H10F3N3O/c12-11(13,14)10-16-9(18-17-10)8-3-1-7(2-4-8)5-6-15/h1-4H,5-6,15H2
InChIKeyBSJPTCWCRWGLGZ-UHFFFAOYSA-N
MW257.22 g/mol
LogP2.26
Rot. Bonds3

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

2-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine (PubChem CID 82007703) has the molecular formula C11H10F3N3O and a molecular weight of 257.22 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
PubChem CID82007703
Molecular FormulaC11H10F3N3O
Molecular Weight257.22 g/mol
Exact Mass257.08
IUPAC Name2-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
SMILESNCCc1ccc(-c2nc(C(F)(F)F)no2)cc1
InChIInChI=1S/C11H10F3N3O/c12-11(13,14)10-16-9(18-17-10)8-3-1-7(2-4-8)5-6-15/h1-4H,5-6,15H2
InChIKeyBSJPTCWCRWGLGZ-UHFFFAOYSA-N
XLogP2.26
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 61392809
2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 43665687
2-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 82007721
2-[4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 106814604
4-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 82008132
2-[4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 43665718
2-[4-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 104788960
2-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 116807771
2-[4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 62500649
3-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
CID 61325906
[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 61392982
N-ethyl-N-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]benzenesulfinamide
CID 139473707

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine?
The IUPAC name of 2-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine (CID 82007703) is 2-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine is NCCc1ccc(-c2nc(C(F)(F)F)no2)cc1.
What is the InChIKey of 2-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine?
The InChIKey is BSJPTCWCRWGLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O/c12-11(13,14)10-16-9(18-17-10)8-3-1-7(2-4-8)5-6-15/h1-4H,5-6,15H2.
What are the key properties of 2-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine?
2-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine has a molecular weight of 257.22 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine is sourced from PubChem (CID 82007703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).