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

C12H20F3N3O2 — CID 103151018

IUPACN,3-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCNC(Cc1nc(CCOCC(F)(F)F)no1)C(C)C
InChIInChI=1S/C12H20F3N3O2/c1-8(2)9(16-3)6-11-17-10(18-20-11)4-5-19-7-12(13,14)15/h8-9,16H,4-7H2,1-3H3
InChIKeyQPDFNJKTEAYQLR-UHFFFAOYSA-N
MW295.31 g/mol
LogP1.98
Rot. Bonds8

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

N,3-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 103151018) has the molecular formula C12H20F3N3O2 and a molecular weight of 295.31 g/mol. Its IUPAC name is N,3-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound NameN,3-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID103151018
Molecular FormulaC12H20F3N3O2
Molecular Weight295.31 g/mol
Exact Mass295.15
IUPAC NameN,3-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCNC(Cc1nc(CCOCC(F)(F)F)no1)C(C)C
InChIInChI=1S/C12H20F3N3O2/c1-8(2)9(16-3)6-11-17-10(18-20-11)4-5-19-7-12(13,14)15/h8-9,16H,4-7H2,1-3H3
InChIKeyQPDFNJKTEAYQLR-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
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 N,3-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of N,3-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 103151018) is N,3-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for N,3-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for N,3-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine is CNC(Cc1nc(CCOCC(F)(F)F)no1)C(C)C.
What is the InChIKey of N,3-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is QPDFNJKTEAYQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O2/c1-8(2)9(16-3)6-11-17-10(18-20-11)4-5-19-7-12(13,14)15/h8-9,16H,4-7H2,1-3H3.
What are the key properties of N,3-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
N,3-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 295.31 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 103151018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).