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

C13H22F3N3O2 — CID 103145962

IUPAC4,4-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
SMILESCC(C)(C)CC(N)Cc1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C13H22F3N3O2/c1-12(2,3)7-9(17)6-11-18-10(19-21-11)4-5-20-8-13(14,15)16/h9H,4-8,17H2,1-3H3
InChIKeyXBINQHNSUHXRQZ-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.50
Rot. Bonds7

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

4,4-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine (PubChem CID 103145962) has the molecular formula C13H22F3N3O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 4,4-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine.

Molecular Properties

Compound Name4,4-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
PubChem CID103145962
Molecular FormulaC13H22F3N3O2
Molecular Weight309.33 g/mol
Exact Mass309.17
IUPAC Name4,4-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
SMILESCC(C)(C)CC(N)Cc1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C13H22F3N3O2/c1-12(2,3)7-9(17)6-11-18-10(19-21-11)4-5-20-8-13(14,15)16/h9H,4-8,17H2,1-3H3
InChIKeyXBINQHNSUHXRQZ-UHFFFAOYSA-N
XLogP2.50
TPSA74.17 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 ≤ 52.50
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

3,3-Dimethyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 55202431
N-propyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 55222426
3-Methyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63350281
2-[3-(2,2,2-Trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 63350322
1-[3-(2,2,2-Trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63350324
N-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 63350330
1-Cyclopropyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 63350367
N-propyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 63350370
N-methyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63350415
N-ethyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63350416
N-propyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63350417
N,3,3-trimethyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63350457

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The IUPAC name of 4,4-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine (CID 103145962) is 4,4-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine.
What is the SMILES notation for 4,4-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The canonical SMILES for 4,4-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine is CC(C)(C)CC(N)Cc1nc(CCOCC(F)(F)F)no1.
What is the InChIKey of 4,4-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The InChIKey is XBINQHNSUHXRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O2/c1-12(2,3)7-9(17)6-11-18-10(19-21-11)4-5-20-8-13(14,15)16/h9H,4-8,17H2,1-3H3.
What are the key properties of 4,4-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine?
4,4-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine has a molecular weight of 309.33 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine is sourced from PubChem (CID 103145962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).