N-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine

C8H12F3N3O — CID 82008560

IUPACN-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
SMILESCC(C)NCCc1nc(C(F)(F)F)no1
InChIInChI=1S/C8H12F3N3O/c1-5(2)12-4-3-6-13-7(14-15-6)8(9,10)11/h5,12H,3-4H2,1-2H3
InChIKeyDGTUBFMKCJICTE-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.63
Rot. Bonds4

About N-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine

N-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine (PubChem CID 82008560) has the molecular formula C8H12F3N3O and a molecular weight of 223.20 g/mol. Its IUPAC name is N-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
PubChem CID82008560
Molecular FormulaC8H12F3N3O
Molecular Weight223.20 g/mol
Exact Mass223.09
IUPAC NameN-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
SMILESCC(C)NCCc1nc(C(F)(F)F)no1
InChIInChI=1S/C8H12F3N3O/c1-5(2)12-4-3-6-13-7(14-15-6)8(9,10)11/h5,12H,3-4H2,1-2H3
InChIKeyDGTUBFMKCJICTE-UHFFFAOYSA-N
XLogP1.63
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine?
The IUPAC name of N-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine (CID 82008560) is N-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine.
What is the SMILES notation for N-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine?
The canonical SMILES for N-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine is CC(C)NCCc1nc(C(F)(F)F)no1.
What is the InChIKey of N-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine?
The InChIKey is DGTUBFMKCJICTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O/c1-5(2)12-4-3-6-13-7(14-15-6)8(9,10)11/h5,12H,3-4H2,1-2H3.
What are the key properties of N-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine?
N-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine has a molecular weight of 223.20 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine is sourced from PubChem (CID 82008560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).