N-ethyl-4-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine

C12H20F3N3O — CID 55202817

IUPACN-ethyl-4-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
SMILESCCNC(C)C(c1nc(CC(F)(F)F)no1)C(C)C
InChIInChI=1S/C12H20F3N3O/c1-5-16-8(4)10(7(2)3)11-17-9(18-19-11)6-12(13,14)15/h7-8,10,16H,5-6H2,1-4H3
InChIKeyOEXSUMHTMVBXHL-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.91
Rot. Bonds6

About N-ethyl-4-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine

N-ethyl-4-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine (PubChem CID 55202817) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is N-ethyl-4-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine.

Molecular Properties

Compound NameN-ethyl-4-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
PubChem CID55202817
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC NameN-ethyl-4-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
SMILESCCNC(C)C(c1nc(CC(F)(F)F)no1)C(C)C
InChIInChI=1S/C12H20F3N3O/c1-5-16-8(4)10(7(2)3)11-17-9(18-19-11)6-12(13,14)15/h7-8,10,16H,5-6H2,1-4H3
InChIKeyOEXSUMHTMVBXHL-UHFFFAOYSA-N
XLogP2.91
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The IUPAC name of N-ethyl-4-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine (CID 55202817) is N-ethyl-4-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine.
What is the SMILES notation for N-ethyl-4-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The canonical SMILES for N-ethyl-4-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine is CCNC(C)C(c1nc(CC(F)(F)F)no1)C(C)C.
What is the InChIKey of N-ethyl-4-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The InChIKey is OEXSUMHTMVBXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-5-16-8(4)10(7(2)3)11-17-9(18-19-11)6-12(13,14)15/h7-8,10,16H,5-6H2,1-4H3.
What are the key properties of N-ethyl-4-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
N-ethyl-4-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine has a molecular weight of 279.31 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine is sourced from PubChem (CID 55202817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).