1-[5-(2-fluoro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

C14H17ClFN3O3 — CID 120860029

IUPAC1-[5-(2-fluoro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCOc1cc(F)c(-c2nc(C3(N)CCC3)no2)cc1OC.Cl
InChIInChI=1S/C14H16FN3O3.ClH/c1-19-10-6-8(9(15)7-11(10)20-2)12-17-13(18-21-12)14(16)4-3-5-14;/h6-7H,3-5,16H2,1-2H3;1H
InChIKeyARPRJRYWWSJXRI-UHFFFAOYSA-N
MW329.76 g/mol
LogP2.65
Rot. Bonds4

About 1-[5-(2-fluoro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

1-[5-(2-fluoro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120860029) has the molecular formula C14H17ClFN3O3 and a molecular weight of 329.76 g/mol. Its IUPAC name is 1-[5-(2-fluoro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-(2-fluoro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120860029
Molecular FormulaC14H17ClFN3O3
Molecular Weight329.76 g/mol
Exact Mass329.09
IUPAC Name1-[5-(2-fluoro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCOc1cc(F)c(-c2nc(C3(N)CCC3)no2)cc1OC.Cl
InChIInChI=1S/C14H16FN3O3.ClH/c1-19-10-6-8(9(15)7-11(10)20-2)12-17-13(18-21-12)14(16)4-3-5-14;/h6-7H,3-5,16H2,1-2H3;1H
InChIKeyARPRJRYWWSJXRI-UHFFFAOYSA-N
XLogP2.65
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.76
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862714
1-[5-(2-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120850187
1-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120861722
1-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 61353693
1-[5-(4-methoxynaphthalen-1-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120862773
1-[5-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 61351511
1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120860206
1-[5-(3-methoxy-5-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120857357
1-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61354112
1-[5-(2,4-dichloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862076
1-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120856611
1-[5-(2-chloro-4-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859270

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluoro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-(2-fluoro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120860029) is 1-[5-(2-fluoro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-(2-fluoro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-(2-fluoro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is COc1cc(F)c(-c2nc(C3(N)CCC3)no2)cc1OC.Cl.
What is the InChIKey of 1-[5-(2-fluoro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is ARPRJRYWWSJXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3.ClH/c1-19-10-6-8(9(15)7-11(10)20-2)12-17-13(18-21-12)14(16)4-3-5-14;/h6-7H,3-5,16H2,1-2H3;1H.
What are the key properties of 1-[5-(2-fluoro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-(2-fluoro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 329.76 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluoro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120860029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).