[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methanamine

C5H6F3N3O — CID 61392905

IUPAC[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESNCc1nc(CC(F)(F)F)no1
InChIInChI=1S/C5H6F3N3O/c6-5(7,8)1-3-10-4(2-9)12-11-3/h1-2,9H2
InChIKeyFICHMLKQZUVZDW-UHFFFAOYSA-N
MW181.12 g/mol
LogP0.63
Rot. Bonds2

About [3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methanamine

[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 61392905) has the molecular formula C5H6F3N3O and a molecular weight of 181.12 g/mol. Its IUPAC name is [3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID61392905
Molecular FormulaC5H6F3N3O
Molecular Weight181.12 g/mol
Exact Mass181.05
IUPAC Name[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESNCc1nc(CC(F)(F)F)no1
InChIInChI=1S/C5H6F3N3O/c6-5(7,8)1-3-10-4(2-9)12-11-3/h1-2,9H2
InChIKeyFICHMLKQZUVZDW-UHFFFAOYSA-N
XLogP0.63
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.12
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methanamine (CID 61392905) is [3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methanamine is NCc1nc(CC(F)(F)F)no1.
What is the InChIKey of [3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is FICHMLKQZUVZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3O/c6-5(7,8)1-3-10-4(2-9)12-11-3/h1-2,9H2.
What are the key properties of [3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 181.12 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 61392905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).