1-[5-(2,4-dichloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine

C12H10Cl2FN3O — CID 120862076

IUPAC1-[5-(2,4-dichloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESNC1(c2noc(-c3cc(F)c(Cl)cc3Cl)n2)CCC1
InChIInChI=1S/C12H10Cl2FN3O/c13-7-5-8(14)9(15)4-6(7)10-17-11(18-19-10)12(16)2-1-3-12/h4-5H,1-3,16H2
InChIKeyDOFBCQQGXLRHGI-UHFFFAOYSA-N
MW302.14 g/mol
LogP3.52
Rot. Bonds2

About 1-[5-(2,4-dichloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine

1-[5-(2,4-dichloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (PubChem CID 120862076) has the molecular formula C12H10Cl2FN3O and a molecular weight of 302.14 g/mol. Its IUPAC name is 1-[5-(2,4-dichloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[5-(2,4-dichloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
PubChem CID120862076
Molecular FormulaC12H10Cl2FN3O
Molecular Weight302.14 g/mol
Exact Mass301.02
IUPAC Name1-[5-(2,4-dichloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESNC1(c2noc(-c3cc(F)c(Cl)cc3Cl)n2)CCC1
InChIInChI=1S/C12H10Cl2FN3O/c13-7-5-8(14)9(15)4-6(7)10-17-11(18-19-10)12(16)2-1-3-12/h4-5H,1-3,16H2
InChIKeyDOFBCQQGXLRHGI-UHFFFAOYSA-N
XLogP3.52
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[5-(2-chloro-4-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859270
1-[5-(2-chloro-4-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120850939
1-[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120860016
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-(2-fluoro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120860029
1-[5-(2-chloro-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 81462151
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-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61352515
1-[5-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863340
1-[5-(2-chloro-5-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120851298

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,4-dichloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 1-[5-(2,4-dichloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (CID 120862076) is 1-[5-(2,4-dichloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 1-[5-(2,4-dichloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 1-[5-(2,4-dichloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is NC1(c2noc(-c3cc(F)c(Cl)cc3Cl)n2)CCC1.
What is the InChIKey of 1-[5-(2,4-dichloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The InChIKey is DOFBCQQGXLRHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2FN3O/c13-7-5-8(14)9(15)4-6(7)10-17-11(18-19-10)12(16)2-1-3-12/h4-5H,1-3,16H2.
What are the key properties of 1-[5-(2,4-dichloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
1-[5-(2,4-dichloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine has a molecular weight of 302.14 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,4-dichloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 120862076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).