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

C11H18F3N3O2 — CID 107145173

IUPAC(1S)-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCCCC[C@H](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/t8-/m0/s1
InChIKeyCUERWROEQKUNSF-QMMMGPOBSA-N
MW281.28 g/mol
LogP2.38
Rot. Bonds8

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

(1S)-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine (PubChem CID 107145173) has the molecular formula C11H18F3N3O2 and a molecular weight of 281.28 g/mol. Its IUPAC name is (1S)-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
PubChem CID107145173
Molecular FormulaC11H18F3N3O2
Molecular Weight281.28 g/mol
Exact Mass281.14
IUPAC Name(1S)-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCCCC[C@H](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/t8-/m0/s1
InChIKeyCUERWROEQKUNSF-QMMMGPOBSA-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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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The IUPAC name of (1S)-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine (CID 107145173) is (1S)-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine.
What is the SMILES notation for (1S)-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The canonical SMILES for (1S)-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine is CCCC[C@H](N)c1nc(CCOCC(F)(F)F)no1.
What is the InChIKey of (1S)-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The InChIKey is CUERWROEQKUNSF-QMMMGPOBSA-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/t8-/m0/s1.
What are the key properties of (1S)-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine?
(1S)-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 (1S)-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine is sourced from PubChem (CID 107145173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).