N-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine

C12H20F3N3O2 — CID 103151022

IUPACN-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine
SMILESCCC(NC)C(C)c1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C12H20F3N3O2/c1-4-9(16-3)8(2)11-17-10(18-20-11)5-6-19-7-12(13,14)15/h8-9,16H,4-7H2,1-3H3
InChIKeyASVUKJFMZZIGSB-UHFFFAOYSA-N
MW295.31 g/mol
LogP2.29
Rot. Bonds8

About N-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine

N-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine (PubChem CID 103151022) has the molecular formula C12H20F3N3O2 and a molecular weight of 295.31 g/mol. Its IUPAC name is N-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine.

Molecular Properties

Compound NameN-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine
PubChem CID103151022
Molecular FormulaC12H20F3N3O2
Molecular Weight295.31 g/mol
Exact Mass295.15
IUPAC NameN-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine
SMILESCCC(NC)C(C)c1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C12H20F3N3O2/c1-4-9(16-3)8(2)11-17-10(18-20-11)5-6-19-7-12(13,14)15/h8-9,16H,4-7H2,1-3H3
InChIKeyASVUKJFMZZIGSB-UHFFFAOYSA-N
XLogP2.29
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.29
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

2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine
CID 103151066
N-propyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 103476863
2-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine
CID 114212156
2-(3-butyl-1,2,4-oxadiazol-5-yl)-N-methylpentan-3-amine
CID 79412396
1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 103145887
4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 103146024
N-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 63559540
N-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 103145886
3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 103476792
2-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methylpentan-3-amine
CID 55221452
N-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 103145917
2-methyl-N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 103145894

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine?
The IUPAC name of N-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine (CID 103151022) is N-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine.
What is the SMILES notation for N-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine?
The canonical SMILES for N-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine is CCC(NC)C(C)c1nc(CCOCC(F)(F)F)no1.
What is the InChIKey of N-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine?
The InChIKey is ASVUKJFMZZIGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O2/c1-4-9(16-3)8(2)11-17-10(18-20-11)5-6-19-7-12(13,14)15/h8-9,16H,4-7H2,1-3H3.
What are the key properties of N-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine?
N-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine has a molecular weight of 295.31 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine is sourced from PubChem (CID 103151022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).