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

C11H18F3N3O2 — CID 103145887

IUPAC1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCCCCC(N)c1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C11H18F3N3O2/c1-2-3-4-8(15)10-16-9(17-19-10)5-6-18-7-11(12,13)14/h8H,2-7,15H2,1H3
InChIKeyCUERWROEQKUNSF-UHFFFAOYSA-N
MW281.28 g/mol
LogP2.38
Rot. Bonds8

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

1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine (PubChem CID 103145887) has the molecular formula C11H18F3N3O2 and a molecular weight of 281.28 g/mol. Its IUPAC name is 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine.

Molecular Properties

Compound Name1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
PubChem CID103145887
Molecular FormulaC11H18F3N3O2
Molecular Weight281.28 g/mol
Exact Mass281.14
IUPAC Name1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCCCCC(N)c1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C11H18F3N3O2/c1-2-3-4-8(15)10-16-9(17-19-10)5-6-18-7-11(12,13)14/h8H,2-7,15H2,1H3
InChIKeyCUERWROEQKUNSF-UHFFFAOYSA-N
XLogP2.38
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 52.38
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

1-(3-propyl-1,2,4-oxadiazol-5-yl)pentan-1-amine
CID 43670431
4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 103146024
1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 82008553
1-[3-(2-phenoxyethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 43470343
1-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 115345285
(1S)-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565256
N-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 103151022
(1S)-1-[3-(2-methoxypropyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145098
(1S)-1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107144978
1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 79954731
1-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 106814787
1-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43670386

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The IUPAC name of 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine (CID 103145887) is 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine.
What is the SMILES notation for 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The canonical SMILES for 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine is CCCCC(N)c1nc(CCOCC(F)(F)F)no1.
What is the InChIKey of 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The InChIKey is CUERWROEQKUNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O2/c1-2-3-4-8(15)10-16-9(17-19-10)5-6-18-7-11(12,13)14/h8H,2-7,15H2,1H3.
What are the key properties of 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine?
1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine has a molecular weight of 281.28 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine is sourced from PubChem (CID 103145887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).