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

C12H20F3N3O — CID 55222426

IUPACN-propyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
SMILESCCCNC(CC)C(C)c1nc(CC(F)(F)F)no1
InChIInChI=1S/C12H20F3N3O/c1-4-6-16-9(5-2)8(3)11-17-10(18-19-11)7-12(13,14)15/h8-9,16H,4-7H2,1-3H3
InChIKeyZGGGDCTXYVTALH-UHFFFAOYSA-N
MW279.31 g/mol
LogP3.06
Rot. Bonds7

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

N-propyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine (PubChem CID 55222426) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is N-propyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine.

Molecular Properties

Compound NameN-propyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
PubChem CID55222426
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC NameN-propyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
SMILESCCCNC(CC)C(C)c1nc(CC(F)(F)F)no1
InChIInChI=1S/C12H20F3N3O/c1-4-6-16-9(5-2)8(3)11-17-10(18-19-11)7-12(13,14)15/h8-9,16H,4-7H2,1-3H3
InChIKeyZGGGDCTXYVTALH-UHFFFAOYSA-N
XLogP3.06
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-propyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine?
The IUPAC name of N-propyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine (CID 55222426) is N-propyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine.
What is the SMILES notation for N-propyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine?
The canonical SMILES for N-propyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine is CCCNC(CC)C(C)c1nc(CC(F)(F)F)no1.
What is the InChIKey of N-propyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine?
The InChIKey is ZGGGDCTXYVTALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-4-6-16-9(5-2)8(3)11-17-10(18-19-11)7-12(13,14)15/h8-9,16H,4-7H2,1-3H3.
What are the key properties of N-propyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine?
N-propyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine has a molecular weight of 279.31 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine is sourced from PubChem (CID 55222426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).