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

C13H22F3N3O2 — CID 103476863

IUPACN-propyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
SMILESCCCNC(CC)C(C)c1nc(COCC(F)(F)F)no1
InChIInChI=1S/C13H22F3N3O2/c1-4-6-17-10(5-2)9(3)12-18-11(19-21-12)7-20-8-13(14,15)16/h9-10,17H,4-8H2,1-3H3
InChIKeyHMHZIHLRMLDCKD-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.03
Rot. Bonds9

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

N-propyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine (PubChem CID 103476863) has the molecular formula C13H22F3N3O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is N-propyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine.

Molecular Properties

Compound NameN-propyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
PubChem CID103476863
Molecular FormulaC13H22F3N3O2
Molecular Weight309.33 g/mol
Exact Mass309.17
IUPAC NameN-propyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
SMILESCCCNC(CC)C(C)c1nc(COCC(F)(F)F)no1
InChIInChI=1S/C13H22F3N3O2/c1-4-6-17-10(5-2)9(3)12-18-11(19-21-12)7-20-8-13(14,15)16/h9-10,17H,4-8H2,1-3H3
InChIKeyHMHZIHLRMLDCKD-UHFFFAOYSA-N
XLogP3.03
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-3-amine
CID 55220796
3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 103476792
N-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 103151022
N-propyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 103476838
N-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 63559540
3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 63350881
N-propyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-amine
CID 103476514
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-propylpentan-3-amine
CID 63559519
N-propyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 103476823
2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-3-amine
CID 64533435
3-methyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 103472728
N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 103472622

Frequently Asked Questions

What is the IUPAC name of N-propyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine?
The IUPAC name of N-propyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine (CID 103476863) is N-propyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine.
What is the SMILES notation for N-propyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine?
The canonical SMILES for N-propyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine is CCCNC(CC)C(C)c1nc(COCC(F)(F)F)no1.
What is the InChIKey of N-propyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine?
The InChIKey is HMHZIHLRMLDCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O2/c1-4-6-17-10(5-2)9(3)12-18-11(19-21-12)7-20-8-13(14,15)16/h9-10,17H,4-8H2,1-3H3.
What are the key properties of N-propyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine?
N-propyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine has a molecular weight of 309.33 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine is sourced from PubChem (CID 103476863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).