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

C8H12F3N3O — CID 62137936

IUPACN-[[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(CC(F)(F)F)o1
InChIInChI=1S/C8H12F3N3O/c1-2-3-12-5-7-14-13-6(15-7)4-8(9,10)11/h12H,2-5H2,1H3
InChIKeyPAEVJBGJFFMNGN-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.67
Rot. Bonds5

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

N-[[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine (PubChem CID 62137936) has the molecular formula C8H12F3N3O and a molecular weight of 223.20 g/mol. Its IUPAC name is N-[[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
PubChem CID62137936
Molecular FormulaC8H12F3N3O
Molecular Weight223.20 g/mol
Exact Mass223.09
IUPAC NameN-[[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(CC(F)(F)F)o1
InChIInChI=1S/C8H12F3N3O/c1-2-3-12-5-7-14-13-6(15-7)4-8(9,10)11/h12H,2-5H2,1H3
InChIKeyPAEVJBGJFFMNGN-UHFFFAOYSA-N
XLogP1.67
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine (CID 62137936) is N-[[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(CC(F)(F)F)o1.
What is the InChIKey of N-[[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is PAEVJBGJFFMNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O/c1-2-3-12-5-7-14-13-6(15-7)4-8(9,10)11/h12H,2-5H2,1H3.
What are the key properties of N-[[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
N-[[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 223.20 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 62137936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).