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

C13H22F3N3O2 — CID 103150999

IUPACN,3,3-trimethyl-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)C
InChIInChI=1S/C13H22F3N3O2/c1-12(2,3)9(17-4)7-11-18-10(19-21-11)5-6-20-8-13(14,15)16/h9,17H,5-8H2,1-4H3
InChIKeyMYQJYRLXKYHCTG-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.37
Rot. Bonds7

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

N,3,3-trimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 103150999) has the molecular formula C13H22F3N3O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is N,3,3-trimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound NameN,3,3-trimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID103150999
Molecular FormulaC13H22F3N3O2
Molecular Weight309.33 g/mol
Exact Mass309.17
IUPAC NameN,3,3-trimethyl-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)C
InChIInChI=1S/C13H22F3N3O2/c1-12(2,3)9(17-4)7-11-18-10(19-21-11)5-6-20-8-13(14,15)16/h9,17H,5-8H2,1-4H3
InChIKeyMYQJYRLXKYHCTG-UHFFFAOYSA-N
XLogP2.37
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.37
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,3,3-trimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of N,3,3-trimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 103150999) is N,3,3-trimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for N,3,3-trimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for N,3,3-trimethyl-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)C.
What is the InChIKey of N,3,3-trimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is MYQJYRLXKYHCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O2/c1-12(2,3)9(17-4)7-11-18-10(19-21-11)5-6-20-8-13(14,15)16/h9,17H,5-8H2,1-4H3.
What are the key properties of N,3,3-trimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
N,3,3-trimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 309.33 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,3,3-trimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 103150999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).