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

C12H19F3N2O3 — CID 103150964

IUPAC3,3-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
SMILESCC(C)(C)C(O)Cc1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C12H19F3N2O3/c1-11(2,3)8(18)6-10-16-9(17-20-10)4-5-19-7-12(13,14)15/h8,18H,4-7H2,1-3H3
InChIKeyKPRHGOSIBQNLCY-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.14
Rot. Bonds6

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

3,3-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol (PubChem CID 103150964) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 3,3-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol.

Molecular Properties

Compound Name3,3-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
PubChem CID103150964
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name3,3-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
SMILESCC(C)(C)C(O)Cc1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C12H19F3N2O3/c1-11(2,3)8(18)6-10-16-9(17-20-10)4-5-19-7-12(13,14)15/h8,18H,4-7H2,1-3H3
InChIKeyKPRHGOSIBQNLCY-UHFFFAOYSA-N
XLogP2.14
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3,3-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 103145958
1-cyclopropyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 103150962
N-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 103145886
2-methyl-N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 103145894
2,3-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 103146017
N-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 103145917
2-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 103146461
N-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 103145890
2-methyl-3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104880602
N-ethyl-3,3-dimethyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 103476847
1-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol
CID 63346153
4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 103146024

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol?
The IUPAC name of 3,3-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol (CID 103150964) is 3,3-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol.
What is the SMILES notation for 3,3-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol?
The canonical SMILES for 3,3-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol is CC(C)(C)C(O)Cc1nc(CCOCC(F)(F)F)no1.
What is the InChIKey of 3,3-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol?
The InChIKey is KPRHGOSIBQNLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-11(2,3)8(18)6-10-16-9(17-20-10)4-5-19-7-12(13,14)15/h8,18H,4-7H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol?
3,3-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol has a molecular weight of 296.29 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol is sourced from PubChem (CID 103150964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).