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

C9H13ClF3N3O — CID 106956897

IUPAC5-(1-chloroethyl)-N-propyl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine
SMILESCCCN(CC(F)(F)F)c1nnc(C(C)Cl)o1
InChIInChI=1S/C9H13ClF3N3O/c1-3-4-16(5-9(11,12)13)8-15-14-7(17-8)6(2)10/h6H,3-5H2,1-2H3
InChIKeyKRHHXZZAPQJLKJ-UHFFFAOYSA-N
MW271.67 g/mol
LogP3.15
Rot. Bonds5

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

5-(1-chloroethyl)-N-propyl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106956897) has the molecular formula C9H13ClF3N3O and a molecular weight of 271.67 g/mol. Its IUPAC name is 5-(1-chloroethyl)-N-propyl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(1-chloroethyl)-N-propyl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine
PubChem CID106956897
Molecular FormulaC9H13ClF3N3O
Molecular Weight271.67 g/mol
Exact Mass271.07
IUPAC Name5-(1-chloroethyl)-N-propyl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine
SMILESCCCN(CC(F)(F)F)c1nnc(C(C)Cl)o1
InChIInChI=1S/C9H13ClF3N3O/c1-3-4-16(5-9(11,12)13)8-15-14-7(17-8)6(2)10/h6H,3-5H2,1-2H3
InChIKeyKRHHXZZAPQJLKJ-UHFFFAOYSA-N
XLogP3.15
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.67
LogP ≤ 53.15
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-propyl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(1-chloroethyl)-N-propyl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine (CID 106956897) is 5-(1-chloroethyl)-N-propyl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(1-chloroethyl)-N-propyl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(1-chloroethyl)-N-propyl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine is CCCN(CC(F)(F)F)c1nnc(C(C)Cl)o1.
What is the InChIKey of 5-(1-chloroethyl)-N-propyl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is KRHHXZZAPQJLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3N3O/c1-3-4-16(5-9(11,12)13)8-15-14-7(17-8)6(2)10/h6H,3-5H2,1-2H3.
What are the key properties of 5-(1-chloroethyl)-N-propyl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine?
5-(1-chloroethyl)-N-propyl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 271.67 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-N-propyl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106956897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).