2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine;hydrochloride

C8H13ClF3N3O — CID 68754455

IUPAC2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine;hydrochloride
SMILESCC(C)(c1nc(CCN)no1)C(F)(F)F.Cl
InChIInChI=1S/C8H12F3N3O.ClH/c1-7(2,8(9,10)11)6-13-5(3-4-12)14-15-6;/h3-4,12H2,1-2H3;1H
InChIKeyCPSUTGZRYIQDPI-UHFFFAOYSA-N
MW259.66 g/mol
LogP1.83
Rot. Bonds3

About 2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine;hydrochloride

2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine;hydrochloride (PubChem CID 68754455) has the molecular formula C8H13ClF3N3O and a molecular weight of 259.66 g/mol. Its IUPAC name is 2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine;hydrochloride
PubChem CID68754455
Molecular FormulaC8H13ClF3N3O
Molecular Weight259.66 g/mol
Exact Mass259.07
IUPAC Name2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine;hydrochloride
SMILESCC(C)(c1nc(CCN)no1)C(F)(F)F.Cl
InChIInChI=1S/C8H12F3N3O.ClH/c1-7(2,8(9,10)11)6-13-5(3-4-12)14-15-6;/h3-4,12H2,1-2H3;1H
InChIKeyCPSUTGZRYIQDPI-UHFFFAOYSA-N
XLogP1.83
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.66
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]-N,N,2-trimethylpropan-1-amine;dihydrochloride
CID 68755382
2,3-dimethyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79953399
1,1,1-trifluoro-2-(3-propyl-1,2,4-oxadiazol-5-yl)propan-2-amine
CID 79798158
[5-(2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]methanamine
CID 62677703
1,1,1-trifluoro-2-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 79797988
2,3-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 103146017
1,1,1-trifluoro-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 79799032
2-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 115430638
(5-tert-butyl-1,2,4-oxadiazol-3-yl)methanethiol
CID 151668705
5-tert-butyl-3-(fluoromethyl)-1,2,4-oxadiazole
CID 176864350
1,1,1-trifluoro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 79798249
1,1,1-trifluoro-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 79798413

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine;hydrochloride?
The IUPAC name of 2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine;hydrochloride (CID 68754455) is 2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine;hydrochloride.
What is the SMILES notation for 2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine;hydrochloride?
The canonical SMILES for 2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine;hydrochloride is CC(C)(c1nc(CCN)no1)C(F)(F)F.Cl.
What is the InChIKey of 2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine;hydrochloride?
The InChIKey is CPSUTGZRYIQDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O.ClH/c1-7(2,8(9,10)11)6-13-5(3-4-12)14-15-6;/h3-4,12H2,1-2H3;1H.
What are the key properties of 2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine;hydrochloride?
2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine;hydrochloride has a molecular weight of 259.66 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine;hydrochloride is sourced from PubChem (CID 68754455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).