N-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethanamine

C9H14F3N3O — CID 79952849

IUPACN-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCCNCCc1nc(CCC(F)(F)F)no1
InChIInChI=1S/C9H14F3N3O/c1-2-13-6-4-8-14-7(15-16-8)3-5-9(10,11)12/h13H,2-6H2,1H3
InChIKeyMFCMBIJWKDVLGY-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.72
Rot. Bonds6

About N-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethanamine

N-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethanamine (PubChem CID 79952849) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is N-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethanamine.

Molecular Properties

Compound NameN-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethanamine
PubChem CID79952849
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC NameN-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCCNCCc1nc(CCC(F)(F)F)no1
InChIInChI=1S/C9H14F3N3O/c1-2-13-6-4-8-14-7(15-16-8)3-5-9(10,11)12/h13H,2-6H2,1H3
InChIKeyMFCMBIJWKDVLGY-UHFFFAOYSA-N
XLogP1.72
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The IUPAC name of N-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethanamine (CID 79952849) is N-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethanamine.
What is the SMILES notation for N-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The canonical SMILES for N-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethanamine is CCNCCc1nc(CCC(F)(F)F)no1.
What is the InChIKey of N-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The InChIKey is MFCMBIJWKDVLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O/c1-2-13-6-4-8-14-7(15-16-8)3-5-9(10,11)12/h13H,2-6H2,1H3.
What are the key properties of N-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethanamine?
N-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethanamine has a molecular weight of 237.22 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethanamine is sourced from PubChem (CID 79952849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).