N-ethyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanamine

C9H14F3N3O2 — CID 103472539

IUPACN-ethyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCCNCCc1nc(COCC(F)(F)F)no1
InChIInChI=1S/C9H14F3N3O2/c1-2-13-4-3-8-14-7(15-17-8)5-16-6-9(10,11)12/h13H,2-6H2,1H3
InChIKeyDTBIENDEBLHFCT-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.30
Rot. Bonds7

About N-ethyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanamine

N-ethyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanamine (PubChem CID 103472539) has the molecular formula C9H14F3N3O2 and a molecular weight of 253.22 g/mol. Its IUPAC name is N-ethyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanamine.

Molecular Properties

Compound NameN-ethyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanamine
PubChem CID103472539
Molecular FormulaC9H14F3N3O2
Molecular Weight253.22 g/mol
Exact Mass253.10
IUPAC NameN-ethyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCCNCCc1nc(COCC(F)(F)F)no1
InChIInChI=1S/C9H14F3N3O2/c1-2-13-4-3-8-14-7(15-17-8)5-16-6-9(10,11)12/h13H,2-6H2,1H3
InChIKeyDTBIENDEBLHFCT-UHFFFAOYSA-N
XLogP1.30
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 ≤ 51.30
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

3-(Ethoxymethyl)-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
CID 44457649
3-(Methoxymethyl)-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
CID 44457650
2-[3-(Methoxymethyl)-1,2,4-oxadiazol-5-yl]ethan-1-amine hydrochloride
CID 53433689
N-(2-methoxyethyl)-N'-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea
CID 91917577
2-[5-(Propan-2-yl)-1,2,4-oxadiazol-3-yl]morpholine
CID 75480798
3-methoxy-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]propanamide
CID 91907152
N-{2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}propanamide
CID 91917647
N-methyl-2-[5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 62342280
3-(1,1-Difluoropropoxymethyl)-5-propan-2-yl-1,2,4-oxadiazole
CID 68081667
1-[3-(2-Aminoethyl)-1,2,4-oxadiazol-5-yl]ethyl 2,2,2-trifluoroacetate
CID 68755162
N-methyl-2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 70853552
2-(5-Methyl-1,2,4-oxadiazol-3-yl)morpholine
CID 71758669

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The IUPAC name of N-ethyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanamine (CID 103472539) is N-ethyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanamine.
What is the SMILES notation for N-ethyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The canonical SMILES for N-ethyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanamine is CCNCCc1nc(COCC(F)(F)F)no1.
What is the InChIKey of N-ethyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The InChIKey is DTBIENDEBLHFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O2/c1-2-13-4-3-8-14-7(15-17-8)5-16-6-9(10,11)12/h13H,2-6H2,1H3.
What are the key properties of N-ethyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanamine?
N-ethyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanamine has a molecular weight of 253.22 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanamine is sourced from PubChem (CID 103472539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).