1,1,1-trifluoro-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine

C9H14F3N3OS — CID 79798167

IUPAC1,1,1-trifluoro-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
SMILESCCCSCc1noc(C(C)(N)C(F)(F)F)n1
InChIInChI=1S/C9H14F3N3OS/c1-3-4-17-5-6-14-7(16-15-6)8(2,13)9(10,11)12/h3-5,13H2,1-2H3
InChIKeyHEPZTLTVPMPPLH-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.45
Rot. Bonds5

About 1,1,1-trifluoro-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine

1,1,1-trifluoro-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine (PubChem CID 79798167) has the molecular formula C9H14F3N3OS and a molecular weight of 269.29 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
PubChem CID79798167
Molecular FormulaC9H14F3N3OS
Molecular Weight269.29 g/mol
Exact Mass269.08
IUPAC Name1,1,1-trifluoro-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
SMILESCCCSCc1noc(C(C)(N)C(F)(F)F)n1
InChIInChI=1S/C9H14F3N3OS/c1-3-4-17-5-6-14-7(16-15-6)8(2,13)9(10,11)12/h3-5,13H2,1-2H3
InChIKeyHEPZTLTVPMPPLH-UHFFFAOYSA-N
XLogP2.45
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.45
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 1,1,1-trifluoro-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
The IUPAC name of 1,1,1-trifluoro-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine (CID 79798167) is 1,1,1-trifluoro-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
The canonical SMILES for 1,1,1-trifluoro-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine is CCCSCc1noc(C(C)(N)C(F)(F)F)n1.
What is the InChIKey of 1,1,1-trifluoro-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
The InChIKey is HEPZTLTVPMPPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3OS/c1-3-4-17-5-6-14-7(16-15-6)8(2,13)9(10,11)12/h3-5,13H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
1,1,1-trifluoro-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine has a molecular weight of 269.29 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine is sourced from PubChem (CID 79798167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).