(1S)-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine

C8H12F3N3O — CID 107565256

IUPAC(1S)-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCC[C@H](N)c1nc(CC(F)(F)F)no1
InChIInChI=1S/C8H12F3N3O/c1-2-3-5(12)7-13-6(14-15-7)4-8(9,10)11/h5H,2-4,12H2,1H3/t5-/m0/s1
InChIKeyWNRIODFBQDHOLL-YFKPBYRVSA-N
MW223.20 g/mol
LogP1.97
Rot. Bonds4

About (1S)-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine

(1S)-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 107565256) has the molecular formula C8H12F3N3O and a molecular weight of 223.20 g/mol. Its IUPAC name is (1S)-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID107565256
Molecular FormulaC8H12F3N3O
Molecular Weight223.20 g/mol
Exact Mass223.09
IUPAC Name(1S)-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCC[C@H](N)c1nc(CC(F)(F)F)no1
InChIInChI=1S/C8H12F3N3O/c1-2-3-5(12)7-13-6(14-15-7)4-8(9,10)11/h5H,2-4,12H2,1H3/t5-/m0/s1
InChIKeyWNRIODFBQDHOLL-YFKPBYRVSA-N
XLogP1.97
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43670386
2-methoxy-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 81084381
2-[5-[(1S)-1-aminobutyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 107565558
(1S)-2,2-dimethyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104899376
1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63350324
1-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 115345334
1-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 62472893
1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 79954731
1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 103145887
1-(3-propyl-1,2,4-oxadiazol-5-yl)pentan-1-amine
CID 43670431
1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43630134
1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 82008553

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of (1S)-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 107565256) is (1S)-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for (1S)-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for (1S)-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CCC[C@H](N)c1nc(CC(F)(F)F)no1.
What is the InChIKey of (1S)-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is WNRIODFBQDHOLL-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12F3N3O/c1-2-3-5(12)7-13-6(14-15-7)4-8(9,10)11/h5H,2-4,12H2,1H3/t5-/m0/s1.
What are the key properties of (1S)-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
(1S)-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 223.20 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 107565256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).