5-(chloromethyl)-N-ethyl-N-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine

C11H11ClFN3O — CID 106956951

IUPAC5-(chloromethyl)-N-ethyl-N-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine
SMILESCCN(c1ccc(F)cc1)c1nnc(CCl)o1
InChIInChI=1S/C11H11ClFN3O/c1-2-16(9-5-3-8(13)4-6-9)11-15-14-10(7-12)17-11/h3-6H,2,7H2,1H3
InChIKeyFEDXFTBVQWMUNI-UHFFFAOYSA-N
MW255.68 g/mol
LogP3.11
Rot. Bonds4

About 5-(chloromethyl)-N-ethyl-N-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine

5-(chloromethyl)-N-ethyl-N-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106956951) has the molecular formula C11H11ClFN3O and a molecular weight of 255.68 g/mol. Its IUPAC name is 5-(chloromethyl)-N-ethyl-N-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(chloromethyl)-N-ethyl-N-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine
PubChem CID106956951
Molecular FormulaC11H11ClFN3O
Molecular Weight255.68 g/mol
Exact Mass255.06
IUPAC Name5-(chloromethyl)-N-ethyl-N-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine
SMILESCCN(c1ccc(F)cc1)c1nnc(CCl)o1
InChIInChI=1S/C11H11ClFN3O/c1-2-16(9-5-3-8(13)4-6-9)11-15-14-10(7-12)17-11/h3-6H,2,7H2,1H3
InChIKeyFEDXFTBVQWMUNI-UHFFFAOYSA-N
XLogP3.11
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.68
LogP ≤ 53.11
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-(chloromethyl)-N-ethyl-N-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(chloromethyl)-N-ethyl-N-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine (CID 106956951) is 5-(chloromethyl)-N-ethyl-N-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(chloromethyl)-N-ethyl-N-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(chloromethyl)-N-ethyl-N-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine is CCN(c1ccc(F)cc1)c1nnc(CCl)o1.
What is the InChIKey of 5-(chloromethyl)-N-ethyl-N-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is FEDXFTBVQWMUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3O/c1-2-16(9-5-3-8(13)4-6-9)11-15-14-10(7-12)17-11/h3-6H,2,7H2,1H3.
What are the key properties of 5-(chloromethyl)-N-ethyl-N-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine?
5-(chloromethyl)-N-ethyl-N-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 255.68 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-N-ethyl-N-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106956951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).