2-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-oxadiazol-2-yl]ethanamine

C6H6F5N3O — CID 104632910

IUPAC2-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESNCCc1nnc(C(F)(F)C(F)(F)F)o1
InChIInChI=1S/C6H6F5N3O/c7-5(8,6(9,10)11)4-14-13-3(15-4)1-2-12/h1-2,12H2
InChIKeyULRQLHOICNVZEH-UHFFFAOYSA-N
MW231.12 g/mol
LogP1.22
Rot. Bonds3

About 2-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-oxadiazol-2-yl]ethanamine

2-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-oxadiazol-2-yl]ethanamine (PubChem CID 104632910) has the molecular formula C6H6F5N3O and a molecular weight of 231.12 g/mol. Its IUPAC name is 2-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-oxadiazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-oxadiazol-2-yl]ethanamine
PubChem CID104632910
Molecular FormulaC6H6F5N3O
Molecular Weight231.12 g/mol
Exact Mass231.04
IUPAC Name2-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESNCCc1nnc(C(F)(F)C(F)(F)F)o1
InChIInChI=1S/C6H6F5N3O/c7-5(8,6(9,10)11)4-14-13-3(15-4)1-2-12/h1-2,12H2
InChIKeyULRQLHOICNVZEH-UHFFFAOYSA-N
XLogP1.22
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.12
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-Methyl-1,3,4-oxadiazol-2-yl)ethan-1-amine
CID 10057848
2-(5-methyl-1,3,4-oxadiazol-2-yl)ethanamine Hydrochloride
CID 10057847
2-(5-(Trifluoromethyl)-1,3,4-oxadiazol-2-yl)ethan-1-amine
CID 55264118
2-[5-(Fluoromethyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 58687551
2-[5-(Trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 118570621
2-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62069890
2-[5-(2,2,2-Trifluoroethyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62070942
2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 62162372
2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 62162385
N-[2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 62162396
N-ethyl-2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62163082
N-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 62163094

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The IUPAC name of 2-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-oxadiazol-2-yl]ethanamine (CID 104632910) is 2-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-oxadiazol-2-yl]ethanamine.
What is the SMILES notation for 2-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The canonical SMILES for 2-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-oxadiazol-2-yl]ethanamine is NCCc1nnc(C(F)(F)C(F)(F)F)o1.
What is the InChIKey of 2-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The InChIKey is ULRQLHOICNVZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F5N3O/c7-5(8,6(9,10)11)4-14-13-3(15-4)1-2-12/h1-2,12H2.
What are the key properties of 2-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-oxadiazol-2-yl]ethanamine?
2-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-oxadiazol-2-yl]ethanamine has a molecular weight of 231.12 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-oxadiazol-2-yl]ethanamine is sourced from PubChem (CID 104632910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).