3-[2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]hexan-1-amine

C13H22F3N3O2 — CID 103472515

IUPAC3-[2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]hexan-1-amine
SMILESCCCC(CCN)CCc1nc(COCC(F)(F)F)no1
InChIInChI=1S/C13H22F3N3O2/c1-2-3-10(6-7-17)4-5-12-18-11(19-21-12)8-20-9-13(14,15)16/h10H,2-9,17H2,1H3
InChIKeyMZFJNUIIMNZEOP-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.85
Rot. Bonds10

About 3-[2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]hexan-1-amine

3-[2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]hexan-1-amine (PubChem CID 103472515) has the molecular formula C13H22F3N3O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 3-[2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]hexan-1-amine.

Molecular Properties

Compound Name3-[2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]hexan-1-amine
PubChem CID103472515
Molecular FormulaC13H22F3N3O2
Molecular Weight309.33 g/mol
Exact Mass309.17
IUPAC Name3-[2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]hexan-1-amine
SMILESCCCC(CCN)CCc1nc(COCC(F)(F)F)no1
InChIInChI=1S/C13H22F3N3O2/c1-2-3-10(6-7-17)4-5-12-18-11(19-21-12)8-20-9-13(14,15)16/h10H,2-9,17H2,1H3
InChIKeyMZFJNUIIMNZEOP-UHFFFAOYSA-N
XLogP2.85
TPSA74.17 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 ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]hexan-1-amine?
The IUPAC name of 3-[2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]hexan-1-amine (CID 103472515) is 3-[2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]hexan-1-amine.
What is the SMILES notation for 3-[2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]hexan-1-amine?
The canonical SMILES for 3-[2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]hexan-1-amine is CCCC(CCN)CCc1nc(COCC(F)(F)F)no1.
What is the InChIKey of 3-[2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]hexan-1-amine?
The InChIKey is MZFJNUIIMNZEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O2/c1-2-3-10(6-7-17)4-5-12-18-11(19-21-12)8-20-9-13(14,15)16/h10H,2-9,17H2,1H3.
What are the key properties of 3-[2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]hexan-1-amine?
3-[2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]hexan-1-amine has a molecular weight of 309.33 g/mol, XLogP of 2.85, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]hexan-1-amine is sourced from PubChem (CID 103472515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).