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

C11H18F3N3O2 — CID 103146038

IUPAC(1S)-2,2-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCC(C)(C)[C@H](N)c1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C11H18F3N3O2/c1-10(2,3)8(15)9-16-7(17-19-9)4-5-18-6-11(12,13)14/h8H,4-6,15H2,1-3H3/t8-/m1/s1
InChIKeyILTFTUSGWXBMBG-MRVPVSSYSA-N
MW281.28 g/mol
LogP2.24
Rot. Bonds5

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

(1S)-2,2-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine (PubChem CID 103146038) has the molecular formula C11H18F3N3O2 and a molecular weight of 281.28 g/mol. Its IUPAC name is (1S)-2,2-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name(1S)-2,2-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
PubChem CID103146038
Molecular FormulaC11H18F3N3O2
Molecular Weight281.28 g/mol
Exact Mass281.14
IUPAC Name(1S)-2,2-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCC(C)(C)[C@H](N)c1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C11H18F3N3O2/c1-10(2,3)8(15)9-16-7(17-19-9)4-5-18-6-11(12,13)14/h8H,4-6,15H2,1-3H3/t8-/m1/s1
InChIKeyILTFTUSGWXBMBG-MRVPVSSYSA-N
XLogP2.24
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 52.24
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)-2,2-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine?
The IUPAC name of (1S)-2,2-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine (CID 103146038) is (1S)-2,2-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine.
What is the SMILES notation for (1S)-2,2-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine?
The canonical SMILES for (1S)-2,2-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine is CC(C)(C)[C@H](N)c1nc(CCOCC(F)(F)F)no1.
What is the InChIKey of (1S)-2,2-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine?
The InChIKey is ILTFTUSGWXBMBG-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H18F3N3O2/c1-10(2,3)8(15)9-16-7(17-19-9)4-5-18-6-11(12,13)14/h8H,4-6,15H2,1-3H3/t8-/m1/s1.
What are the key properties of (1S)-2,2-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine?
(1S)-2,2-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine has a molecular weight of 281.28 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine is sourced from PubChem (CID 103146038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).