1-(1,2,4-oxadiazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine

C9H14F3N3OS — CID 170770447

IUPAC1-(1,2,4-oxadiazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine
SMILESNC(CCSCCCC(F)(F)F)c1ncno1
InChIInChI=1S/C9H14F3N3OS/c10-9(11,12)3-1-4-17-5-2-7(13)8-14-6-15-16-8/h6-7H,1-5,13H2
InChIKeyDNDCHKXDXGGXDG-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.54
Rot. Bonds7

About 1-(1,2,4-oxadiazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine

1-(1,2,4-oxadiazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine (PubChem CID 170770447) has the molecular formula C9H14F3N3OS and a molecular weight of 269.29 g/mol. Its IUPAC name is 1-(1,2,4-oxadiazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine.

Molecular Properties

Compound Name1-(1,2,4-oxadiazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine
PubChem CID170770447
Molecular FormulaC9H14F3N3OS
Molecular Weight269.29 g/mol
Exact Mass269.08
IUPAC Name1-(1,2,4-oxadiazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine
SMILESNC(CCSCCCC(F)(F)F)c1ncno1
InChIInChI=1S/C9H14F3N3OS/c10-9(11,12)3-1-4-17-5-2-7(13)8-14-6-15-16-8/h6-7H,1-5,13H2
InChIKeyDNDCHKXDXGGXDG-UHFFFAOYSA-N
XLogP2.54
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4-oxadiazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine?
The IUPAC name of 1-(1,2,4-oxadiazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine (CID 170770447) is 1-(1,2,4-oxadiazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine.
What is the SMILES notation for 1-(1,2,4-oxadiazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine?
The canonical SMILES for 1-(1,2,4-oxadiazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine is NC(CCSCCCC(F)(F)F)c1ncno1.
What is the InChIKey of 1-(1,2,4-oxadiazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine?
The InChIKey is DNDCHKXDXGGXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3OS/c10-9(11,12)3-1-4-17-5-2-7(13)8-14-6-15-16-8/h6-7H,1-5,13H2.
What are the key properties of 1-(1,2,4-oxadiazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine?
1-(1,2,4-oxadiazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine has a molecular weight of 269.29 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4-oxadiazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine is sourced from PubChem (CID 170770447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).