2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine

C13H14F3N3O — CID 10803040

IUPAC2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
SMILESCC(C)(N)c1nc(Cc2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C13H14F3N3O/c1-12(2,17)11-18-10(19-20-11)7-8-3-5-9(6-4-8)13(14,15)16/h3-6H,7,17H2,1-2H3
InChIKeyPYBAIUCAUOKHHW-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.87
Rot. Bonds3

About 2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine

2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine (PubChem CID 10803040) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine.

Molecular Properties

Compound Name2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
PubChem CID10803040
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
SMILESCC(C)(N)c1nc(Cc2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C13H14F3N3O/c1-12(2,17)11-18-10(19-20-11)7-8-3-5-9(6-4-8)13(14,15)16/h3-6H,7,17H2,1-2H3
InChIKeyPYBAIUCAUOKHHW-UHFFFAOYSA-N
XLogP2.87
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine?
The IUPAC name of 2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine (CID 10803040) is 2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine.
What is the SMILES notation for 2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine?
The canonical SMILES for 2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine is CC(C)(N)c1nc(Cc2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of 2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine?
The InChIKey is PYBAIUCAUOKHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-12(2,17)11-18-10(19-20-11)7-8-3-5-9(6-4-8)13(14,15)16/h3-6H,7,17H2,1-2H3.
What are the key properties of 2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine?
2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine has a molecular weight of 285.27 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine is sourced from PubChem (CID 10803040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).