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

C9H14F3N3O — CID 62137800

IUPACN-ethyl-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESCCNCCCc1nnc(CC(F)(F)F)o1
InChIInChI=1S/C9H14F3N3O/c1-2-13-5-3-4-7-14-15-8(16-7)6-9(10,11)12/h13H,2-6H2,1H3
InChIKeyPXPURAJZUNNHSV-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.72
Rot. Bonds6

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

N-ethyl-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]propan-1-amine (PubChem CID 62137800) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is N-ethyl-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
PubChem CID62137800
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC NameN-ethyl-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESCCNCCCc1nnc(CC(F)(F)F)o1
InChIInChI=1S/C9H14F3N3O/c1-2-13-5-3-4-7-14-15-8(16-7)6-9(10,11)12/h13H,2-6H2,1H3
InChIKeyPXPURAJZUNNHSV-UHFFFAOYSA-N
XLogP1.72
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.72
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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Related Compounds

3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
CID 62138165
N-ethyl-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 104632933
N-ethyl-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62138167
3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-N-ethylpropan-1-amine
CID 62136737
3-[5-(2,2-dimethylcyclopropyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
CID 107003036
3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
CID 55039217
N-ethyl-3-[5-(2,4,5-trimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 65152299
3-[5-(2-methoxyethyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 62589702
N-ethyl-3-[5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 63211469
3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
CID 107952642
N-ethyl-2-[5-(2-methylpropyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62164313
N-ethyl-3-[5-(thiadiazol-5-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 65215589

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The IUPAC name of N-ethyl-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]propan-1-amine (CID 62137800) is N-ethyl-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]propan-1-amine.
What is the SMILES notation for N-ethyl-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The canonical SMILES for N-ethyl-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]propan-1-amine is CCNCCCc1nnc(CC(F)(F)F)o1.
What is the InChIKey of N-ethyl-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The InChIKey is PXPURAJZUNNHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O/c1-2-13-5-3-4-7-14-15-8(16-7)6-9(10,11)12/h13H,2-6H2,1H3.
What are the key properties of N-ethyl-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
N-ethyl-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]propan-1-amine has a molecular weight of 237.22 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 62137800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).