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

C12H13ClFN3O — CID 65222472

IUPAC2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCC(CN)c1nc(-c2ccc(F)cc2Cl)no1
InChIInChI=1S/C12H13ClFN3O/c1-2-7(6-15)12-16-11(17-18-12)9-4-3-8(14)5-10(9)13/h3-5,7H,2,6,15H2,1H3
InChIKeyVTBGKPPTRGGZSM-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.98
Rot. Bonds4

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

2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 65222472) has the molecular formula C12H13ClFN3O and a molecular weight of 269.71 g/mol. Its IUPAC name is 2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID65222472
Molecular FormulaC12H13ClFN3O
Molecular Weight269.71 g/mol
Exact Mass269.07
IUPAC Name2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCC(CN)c1nc(-c2ccc(F)cc2Cl)no1
InChIInChI=1S/C12H13ClFN3O/c1-2-7(6-15)12-16-11(17-18-12)9-4-3-8(14)5-10(9)13/h3-5,7H,2,6,15H2,1H3
InChIKeyVTBGKPPTRGGZSM-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of 2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 65222472) is 2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for 2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for 2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CCC(CN)c1nc(-c2ccc(F)cc2Cl)no1.
What is the InChIKey of 2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is VTBGKPPTRGGZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O/c1-2-7(6-15)12-16-11(17-18-12)9-4-3-8(14)5-10(9)13/h3-5,7H,2,6,15H2,1H3.
What are the key properties of 2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 269.71 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 65222472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).