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

C12H12F3N3O — CID 61392809

IUPAC2-[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
SMILESNCCc1ccc(-c2nc(CC(F)(F)F)no2)cc1
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)7-10-17-11(19-18-10)9-3-1-8(2-4-9)5-6-16/h1-4H,5-7,16H2
InChIKeyRIHXNLGCGGKZST-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.34
Rot. Bonds4

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

2-[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine (PubChem CID 61392809) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 2-[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
PubChem CID61392809
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name2-[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
SMILESNCCc1ccc(-c2nc(CC(F)(F)F)no2)cc1
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)7-10-17-11(19-18-10)9-3-1-8(2-4-9)5-6-16/h1-4H,5-7,16H2
InChIKeyRIHXNLGCGGKZST-UHFFFAOYSA-N
XLogP2.34
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 61392982
2-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 82007703
2-fluoro-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 61392899
2-[4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 106814604
2-[4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 62500649
2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 43665687
2-[3-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 63892975
2-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61336064
N-phenyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 166213399
2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]guanidine
CID 110935522
2-fluoro-5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79953704
2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]guanidine;hydroiodide
CID 110935521

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine?
The IUPAC name of 2-[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine (CID 61392809) is 2-[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine.
What is the SMILES notation for 2-[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine?
The canonical SMILES for 2-[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine is NCCc1ccc(-c2nc(CC(F)(F)F)no2)cc1.
What is the InChIKey of 2-[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine?
The InChIKey is RIHXNLGCGGKZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c13-12(14,15)7-10-17-11(19-18-10)9-3-1-8(2-4-9)5-6-16/h1-4H,5-7,16H2.
What are the key properties of 2-[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine?
2-[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine has a molecular weight of 271.24 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine is sourced from PubChem (CID 61392809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).