1-[5-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine

C12H13ClFN3O — CID 81263143

IUPAC1-[5-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(N)Cc1noc(-c2cccc(Cl)c2F)n1
InChIInChI=1S/C12H13ClFN3O/c1-2-7(15)6-10-16-12(18-17-10)8-4-3-5-9(13)11(8)14/h3-5,7H,2,6,15H2,1H3
InChIKeyVBEYYYGSCPFUFH-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.81
Rot. Bonds4

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

1-[5-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine (PubChem CID 81263143) has the molecular formula C12H13ClFN3O and a molecular weight of 269.71 g/mol. Its IUPAC name is 1-[5-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine.

Molecular Properties

Compound Name1-[5-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
PubChem CID81263143
Molecular FormulaC12H13ClFN3O
Molecular Weight269.71 g/mol
Exact Mass269.07
IUPAC Name1-[5-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(N)Cc1noc(-c2cccc(Cl)c2F)n1
InChIInChI=1S/C12H13ClFN3O/c1-2-7(15)6-10-16-12(18-17-10)8-4-3-5-9(13)11(8)14/h3-5,7H,2,6,15H2,1H3
InChIKeyVBEYYYGSCPFUFH-UHFFFAOYSA-N
XLogP2.81
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-quinolin-8-yl-1,2,4-oxadiazol-3-yl)butan-2-amine
CID 62876085
1-[5-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-1-ol
CID 103096104
2-amino-2-[5-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 104633198
1-[5-(2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 62660245
1-[5-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 62645547
1-[5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 65100845
1-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 55161983
1-[5-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 62647161
1-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 62648040
1-[5-(2,4-dibromophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 114018605
1-[5-(2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 55100160
1-[5-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 107099594

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The IUPAC name of 1-[5-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine (CID 81263143) is 1-[5-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine.
What is the SMILES notation for 1-[5-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The canonical SMILES for 1-[5-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine is CCC(N)Cc1noc(-c2cccc(Cl)c2F)n1.
What is the InChIKey of 1-[5-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The InChIKey is VBEYYYGSCPFUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O/c1-2-7(15)6-10-16-12(18-17-10)8-4-3-5-9(13)11(8)14/h3-5,7H,2,6,15H2,1H3.
What are the key properties of 1-[5-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
1-[5-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine has a molecular weight of 269.71 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine is sourced from PubChem (CID 81263143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).