1-[5-(2-chloro-4-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine

C13H13ClFN3O — CID 120859270

IUPAC1-[5-(2-chloro-4-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESCc1cc(-c2nc(C3(N)CCC3)no2)c(Cl)cc1F
InChIInChI=1S/C13H13ClFN3O/c1-7-5-8(9(14)6-10(7)15)11-17-12(18-19-11)13(16)3-2-4-13/h5-6H,2-4,16H2,1H3
InChIKeyXJPGLPHZUPMMRY-UHFFFAOYSA-N
MW281.72 g/mol
LogP3.18
Rot. Bonds2

About 1-[5-(2-chloro-4-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine

1-[5-(2-chloro-4-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (PubChem CID 120859270) has the molecular formula C13H13ClFN3O and a molecular weight of 281.72 g/mol. Its IUPAC name is 1-[5-(2-chloro-4-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[5-(2-chloro-4-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
PubChem CID120859270
Molecular FormulaC13H13ClFN3O
Molecular Weight281.72 g/mol
Exact Mass281.07
IUPAC Name1-[5-(2-chloro-4-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESCc1cc(-c2nc(C3(N)CCC3)no2)c(Cl)cc1F
InChIInChI=1S/C13H13ClFN3O/c1-7-5-8(9(14)6-10(7)15)11-17-12(18-19-11)13(16)3-2-4-13/h5-6H,2-4,16H2,1H3
InChIKeyXJPGLPHZUPMMRY-UHFFFAOYSA-N
XLogP3.18
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(2-chloro-4-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120850939
1-[5-(2,4-dichloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862076
1-[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120860016
1-[5-(2-fluoro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120860029
1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120860206
1-[5-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120864382
1-[5-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859443
1-[5-(2-chloro-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 81462151
1-[5-(2-chloro-5-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120851298
1-[5-(3,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863388
1-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61354112
1-[5-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862714

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chloro-4-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 1-[5-(2-chloro-4-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (CID 120859270) is 1-[5-(2-chloro-4-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 1-[5-(2-chloro-4-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 1-[5-(2-chloro-4-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is Cc1cc(-c2nc(C3(N)CCC3)no2)c(Cl)cc1F.
What is the InChIKey of 1-[5-(2-chloro-4-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The InChIKey is XJPGLPHZUPMMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O/c1-7-5-8(9(14)6-10(7)15)11-17-12(18-19-11)13(16)3-2-4-13/h5-6H,2-4,16H2,1H3.
What are the key properties of 1-[5-(2-chloro-4-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
1-[5-(2-chloro-4-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine has a molecular weight of 281.72 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chloro-4-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 120859270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).