5-(1-chloroethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine

C8H11ClF3N3O — CID 106956882

IUPAC5-(1-chloroethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine
SMILESCCN(CC(F)(F)F)c1nnc(C(C)Cl)o1
InChIInChI=1S/C8H11ClF3N3O/c1-3-15(4-8(10,11)12)7-14-13-6(16-7)5(2)9/h5H,3-4H2,1-2H3
InChIKeyNFOGSGSPVGUUBQ-UHFFFAOYSA-N
MW257.64 g/mol
LogP2.76
Rot. Bonds4

About 5-(1-chloroethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine

5-(1-chloroethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106956882) has the molecular formula C8H11ClF3N3O and a molecular weight of 257.64 g/mol. Its IUPAC name is 5-(1-chloroethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(1-chloroethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine
PubChem CID106956882
Molecular FormulaC8H11ClF3N3O
Molecular Weight257.64 g/mol
Exact Mass257.05
IUPAC Name5-(1-chloroethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine
SMILESCCN(CC(F)(F)F)c1nnc(C(C)Cl)o1
InChIInChI=1S/C8H11ClF3N3O/c1-3-15(4-8(10,11)12)7-14-13-6(16-7)5(2)9/h5H,3-4H2,1-2H3
InChIKeyNFOGSGSPVGUUBQ-UHFFFAOYSA-N
XLogP2.76
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.64
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(1-chloroethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine (CID 106956882) is 5-(1-chloroethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(1-chloroethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(1-chloroethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine is CCN(CC(F)(F)F)c1nnc(C(C)Cl)o1.
What is the InChIKey of 5-(1-chloroethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is NFOGSGSPVGUUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3N3O/c1-3-15(4-8(10,11)12)7-14-13-6(16-7)5(2)9/h5H,3-4H2,1-2H3.
What are the key properties of 5-(1-chloroethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine?
5-(1-chloroethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 257.64 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106956882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).