4-[5-(2-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol

C13H14F3N3O2 — CID 136967993

IUPAC4-[5-(2-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol
SMILESCCC(C)(N)c1nc(-c2ccc(O)c(C(F)(F)F)c2)no1
InChIInChI=1S/C13H14F3N3O2/c1-3-12(2,17)11-18-10(19-21-11)7-4-5-9(20)8(6-7)13(14,15)16/h4-6,20H,3,17H2,1-2H3
InChIKeyBPAHWCXLMINCOR-UHFFFAOYSA-N
MW301.27 g/mol
LogP3.04
Rot. Bonds3

About 4-[5-(2-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol

4-[5-(2-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol (PubChem CID 136967993) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 4-[5-(2-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-[5-(2-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol
PubChem CID136967993
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name4-[5-(2-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol
SMILESCCC(C)(N)c1nc(-c2ccc(O)c(C(F)(F)F)c2)no1
InChIInChI=1S/C13H14F3N3O2/c1-3-12(2,17)11-18-10(19-21-11)7-4-5-9(20)8(6-7)13(14,15)16/h4-6,20H,3,17H2,1-2H3
InChIKeyBPAHWCXLMINCOR-UHFFFAOYSA-N
XLogP3.04
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79798934
2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79799127
4-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810081
4-[5-[2-(ethylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol
CID 136968003
4-[5-[2-(methylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol
CID 136967992
4-[5-[(1S)-3-amino-1-hydroxypropyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol
CID 136755757
2-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 81491734
4-[3-(3-amino-1H-indazol-6-yl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenol
CID 143554680
2-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
CID 81491826
2-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79798166
4-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)-2-(trifluoromethyl)phenol
CID 136967991
2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 136984506

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol?
The IUPAC name of 4-[5-(2-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol (CID 136967993) is 4-[5-(2-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol.
What is the SMILES notation for 4-[5-(2-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol?
The canonical SMILES for 4-[5-(2-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol is CCC(C)(N)c1nc(-c2ccc(O)c(C(F)(F)F)c2)no1.
What is the InChIKey of 4-[5-(2-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol?
The InChIKey is BPAHWCXLMINCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-3-12(2,17)11-18-10(19-21-11)7-4-5-9(20)8(6-7)13(14,15)16/h4-6,20H,3,17H2,1-2H3.
What are the key properties of 4-[5-(2-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol?
4-[5-(2-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol has a molecular weight of 301.27 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol is sourced from PubChem (CID 136967993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).