N,N-diethyl-2-[5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]ethanamine

C13H21F3N4O — CID 63709796

IUPACN,N-diethyl-2-[5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]ethanamine
SMILESCCN(CC)CCc1noc(C2(C(F)(F)F)CCNC2)n1
InChIInChI=1S/C13H21F3N4O/c1-3-20(4-2)8-5-10-18-11(21-19-10)12(13(14,15)16)6-7-17-9-12/h17H,3-9H2,1-2H3
InChIKeyCOGDURATNZFLMK-UHFFFAOYSA-N
MW306.33 g/mol
LogP1.75
Rot. Bonds6

About N,N-diethyl-2-[5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]ethanamine

N,N-diethyl-2-[5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]ethanamine (PubChem CID 63709796) has the molecular formula C13H21F3N4O and a molecular weight of 306.33 g/mol. Its IUPAC name is N,N-diethyl-2-[5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]ethanamine
PubChem CID63709796
Molecular FormulaC13H21F3N4O
Molecular Weight306.33 g/mol
Exact Mass306.17
IUPAC NameN,N-diethyl-2-[5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]ethanamine
SMILESCCN(CC)CCc1noc(C2(C(F)(F)F)CCNC2)n1
InChIInChI=1S/C13H21F3N4O/c1-3-20(4-2)8-5-10-18-11(21-19-10)12(13(14,15)16)6-7-17-9-12/h17H,3-9H2,1-2H3
InChIKeyCOGDURATNZFLMK-UHFFFAOYSA-N
XLogP1.75
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]ethanamine?
The IUPAC name of N,N-diethyl-2-[5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]ethanamine (CID 63709796) is N,N-diethyl-2-[5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]ethanamine?
The canonical SMILES for N,N-diethyl-2-[5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]ethanamine is CCN(CC)CCc1noc(C2(C(F)(F)F)CCNC2)n1.
What is the InChIKey of N,N-diethyl-2-[5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]ethanamine?
The InChIKey is COGDURATNZFLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4O/c1-3-20(4-2)8-5-10-18-11(21-19-10)12(13(14,15)16)6-7-17-9-12/h17H,3-9H2,1-2H3.
What are the key properties of N,N-diethyl-2-[5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]ethanamine?
N,N-diethyl-2-[5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]ethanamine has a molecular weight of 306.33 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]ethanamine is sourced from PubChem (CID 63709796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).