1-[5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine

C12H12F3N3O — CID 65100845

IUPAC1-[5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(N)Cc1noc(-c2c(F)cc(F)cc2F)n1
InChIInChI=1S/C12H12F3N3O/c1-2-7(16)5-10-17-12(19-18-10)11-8(14)3-6(13)4-9(11)15/h3-4,7H,2,5,16H2,1H3
InChIKeyYUQNGYGPYFZQBU-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.43
Rot. Bonds4

About 1-[5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine

1-[5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine (PubChem CID 65100845) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 1-[5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine.

Molecular Properties

Compound Name1-[5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
PubChem CID65100845
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name1-[5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(N)Cc1noc(-c2c(F)cc(F)cc2F)n1
InChIInChI=1S/C12H12F3N3O/c1-2-7(16)5-10-17-12(19-18-10)11-8(14)3-6(13)4-9(11)15/h3-4,7H,2,5,16H2,1H3
InChIKeyYUQNGYGPYFZQBU-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The IUPAC name of 1-[5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine (CID 65100845) is 1-[5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine.
What is the SMILES notation for 1-[5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The canonical SMILES for 1-[5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine is CCC(N)Cc1noc(-c2c(F)cc(F)cc2F)n1.
What is the InChIKey of 1-[5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The InChIKey is YUQNGYGPYFZQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-2-7(16)5-10-17-12(19-18-10)11-8(14)3-6(13)4-9(11)15/h3-4,7H,2,5,16H2,1H3.
What are the key properties of 1-[5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
1-[5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine has a molecular weight of 271.24 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine is sourced from PubChem (CID 65100845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).