1-[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

C14H16Cl2FN3O2 — CID 120859241

IUPAC1-[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCC(Oc1ccc(F)cc1Cl)c1nc(C2(N)CCC2)no1.Cl
InChIInChI=1S/C14H15ClFN3O2.ClH/c1-8(20-11-4-3-9(16)7-10(11)15)12-18-13(19-21-12)14(17)5-2-6-14;/h3-4,7-8H,2,5-6,17H2,1H3;1H
InChIKeyQQSHHZDDLLTPKQ-UHFFFAOYSA-N
MW348.21 g/mol
LogP3.76
Rot. Bonds4

About 1-[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

1-[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120859241) has the molecular formula C14H16Cl2FN3O2 and a molecular weight of 348.21 g/mol. Its IUPAC name is 1-[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120859241
Molecular FormulaC14H16Cl2FN3O2
Molecular Weight348.21 g/mol
Exact Mass347.06
IUPAC Name1-[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCC(Oc1ccc(F)cc1Cl)c1nc(C2(N)CCC2)no1.Cl
InChIInChI=1S/C14H15ClFN3O2.ClH/c1-8(20-11-4-3-9(16)7-10(11)15)12-18-13(19-21-12)14(17)5-2-6-14;/h3-4,7-8H,2,5-6,17H2,1H3;1H
InChIKeyQQSHHZDDLLTPKQ-UHFFFAOYSA-N
XLogP3.76
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride with MolForge

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Related Compounds

1-[5-[1-(2,4-dichlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120861132
1-[5-[1-(2,4-dichlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853160
1-[5-[1-(2-chloro-5-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862814
1-[5-[(2-chloro-4-fluorophenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120864599
1-[5-[1-(2-fluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120853344
1-[5-[1-(3-fluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120854157
1-[5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120864326
1-[5-(1-phenoxyethyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120853877
1-[5-[1-(4-phenylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859641
1-[5-[1-(3-fluorophenyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120850813
1-[5-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862714
5-[1-(2,4-dichlorophenoxy)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 71212790

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120859241) is 1-[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is CC(Oc1ccc(F)cc1Cl)c1nc(C2(N)CCC2)no1.Cl.
What is the InChIKey of 1-[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is QQSHHZDDLLTPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3O2.ClH/c1-8(20-11-4-3-9(16)7-10(11)15)12-18-13(19-21-12)14(17)5-2-6-14;/h3-4,7-8H,2,5-6,17H2,1H3;1H.
What are the key properties of 1-[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 348.21 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120859241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).