N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine

C9H14F3N3O2 — CID 103472622

IUPACN-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1nc(COCC(F)(F)F)no1
InChIInChI=1S/C9H14F3N3O2/c1-2-3-13-4-8-14-7(15-17-8)5-16-6-9(10,11)12/h13H,2-6H2,1H3
InChIKeyBSJQRPDFXGLYAP-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.65
Rot. Bonds7

About N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine

N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine (PubChem CID 103472622) has the molecular formula C9H14F3N3O2 and a molecular weight of 253.22 g/mol. Its IUPAC name is N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
PubChem CID103472622
Molecular FormulaC9H14F3N3O2
Molecular Weight253.22 g/mol
Exact Mass253.10
IUPAC NameN-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1nc(COCC(F)(F)F)no1
InChIInChI=1S/C9H14F3N3O2/c1-2-3-13-4-8-14-7(15-17-8)5-16-6-9(10,11)12/h13H,2-6H2,1H3
InChIKeyBSJQRPDFXGLYAP-UHFFFAOYSA-N
XLogP1.65
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.65
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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Related Compounds

N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 104880637
N-propyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 103476838
N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 103472697
2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methylamino]acetamide
CID 107436837
N-propyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-amine
CID 103476514
N-propyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 103476823
O-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]hydroxylamine
CID 103472753
methyl 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]acetate
CID 103473228
N-ethyl-4-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 103476864
2-ethyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
CID 103473235
N-ethyl-3,3-dimethyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 103476847
2-methyl-3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104880602

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine (CID 103472622) is N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine is CCCNCc1nc(COCC(F)(F)F)no1.
What is the InChIKey of N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine?
The InChIKey is BSJQRPDFXGLYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O2/c1-2-3-13-4-8-14-7(15-17-8)5-16-6-9(10,11)12/h13H,2-6H2,1H3.
What are the key properties of N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine?
N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine has a molecular weight of 253.22 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 103472622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).