N-propyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine

C13H22F3N3O2 — CID 103476823

IUPACN-propyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
SMILESCCCNC(CCC)Cc1nc(COCC(F)(F)F)no1
InChIInChI=1S/C13H22F3N3O2/c1-3-5-10(17-6-4-2)7-12-18-11(19-21-12)8-20-9-13(14,15)16/h10,17H,3-9H2,1-2H3
InChIKeyZDXJJJBHEZOOQS-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.86
Rot. Bonds10

About N-propyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine

N-propyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine (PubChem CID 103476823) has the molecular formula C13H22F3N3O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is N-propyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine.

Molecular Properties

Compound NameN-propyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
PubChem CID103476823
Molecular FormulaC13H22F3N3O2
Molecular Weight309.33 g/mol
Exact Mass309.17
IUPAC NameN-propyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
SMILESCCCNC(CCC)Cc1nc(COCC(F)(F)F)no1
InChIInChI=1S/C13H22F3N3O2/c1-3-5-10(17-6-4-2)7-12-18-11(19-21-12)8-20-9-13(14,15)16/h10,17H,3-9H2,1-2H3
InChIKeyZDXJJJBHEZOOQS-UHFFFAOYSA-N
XLogP2.86
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-propyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The IUPAC name of N-propyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine (CID 103476823) is N-propyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine.
What is the SMILES notation for N-propyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The canonical SMILES for N-propyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine is CCCNC(CCC)Cc1nc(COCC(F)(F)F)no1.
What is the InChIKey of N-propyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The InChIKey is ZDXJJJBHEZOOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O2/c1-3-5-10(17-6-4-2)7-12-18-11(19-21-12)8-20-9-13(14,15)16/h10,17H,3-9H2,1-2H3.
What are the key properties of N-propyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
N-propyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine has a molecular weight of 309.33 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine is sourced from PubChem (CID 103476823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).