2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride

C13H17ClFN3O — CID 119948247

IUPAC2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride
SMILESCc1cc(-c2noc(C(C)(C)CN)n2)ccc1F.Cl
InChIInChI=1S/C13H16FN3O.ClH/c1-8-6-9(4-5-10(8)14)11-16-12(18-17-11)13(2,3)7-15;/h4-6H,7,15H2,1-3H3;1H
InChIKeyGHFRKKCDRFOTJJ-UHFFFAOYSA-N
MW285.75 g/mol
LogP2.84
Rot. Bonds3

About 2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride

2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride (PubChem CID 119948247) has the molecular formula C13H17ClFN3O and a molecular weight of 285.75 g/mol. Its IUPAC name is 2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride
PubChem CID119948247
Molecular FormulaC13H17ClFN3O
Molecular Weight285.75 g/mol
Exact Mass285.10
IUPAC Name2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride
SMILESCc1cc(-c2noc(C(C)(C)CN)n2)ccc1F.Cl
InChIInChI=1S/C13H16FN3O.ClH/c1-8-6-9(4-5-10(8)14)11-16-12(18-17-11)13(2,3)7-15;/h4-6H,7,15H2,1-3H3;1H
InChIKeyGHFRKKCDRFOTJJ-UHFFFAOYSA-N
XLogP2.84
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 107502143
2-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride
CID 119947609
5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 54933411
2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 113308039
N-ethyl-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-amine
CID 62594653
2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79798934
1,1,1-trifluoro-2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 79799029
4-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63348448
2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 115428156
[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
CID 115436512
(1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 82616661
(1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 93350969

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride?
The IUPAC name of 2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride (CID 119948247) is 2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride.
What is the SMILES notation for 2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride?
The canonical SMILES for 2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride is Cc1cc(-c2noc(C(C)(C)CN)n2)ccc1F.Cl.
What is the InChIKey of 2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride?
The InChIKey is GHFRKKCDRFOTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O.ClH/c1-8-6-9(4-5-10(8)14)11-16-12(18-17-11)13(2,3)7-15;/h4-6H,7,15H2,1-3H3;1H.
What are the key properties of 2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride?
2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride has a molecular weight of 285.75 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride is sourced from PubChem (CID 119948247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).