3-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine

C12H13ClFN3O — CID 63087189

IUPAC3-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine
SMILESCC(C)CNc1nc(-c2ccc(F)c(Cl)c2)no1
InChIInChI=1S/C12H13ClFN3O/c1-7(2)6-15-12-16-11(17-18-12)8-3-4-10(14)9(13)5-8/h3-5,7H,6H2,1-2H3,(H,15,16,17)
InChIKeyXYUBVWPBOBNSDY-UHFFFAOYSA-N
MW269.71 g/mol
LogP3.60
Rot. Bonds4

About 3-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine

3-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine (PubChem CID 63087189) has the molecular formula C12H13ClFN3O and a molecular weight of 269.71 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine
PubChem CID63087189
Molecular FormulaC12H13ClFN3O
Molecular Weight269.71 g/mol
Exact Mass269.07
IUPAC Name3-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine
SMILESCC(C)CNc1nc(-c2ccc(F)c(Cl)c2)no1
InChIInChI=1S/C12H13ClFN3O/c1-7(2)6-15-12-16-11(17-18-12)8-3-4-10(14)9(13)5-8/h3-5,7H,6H2,1-2H3,(H,15,16,17)
InChIKeyXYUBVWPBOBNSDY-UHFFFAOYSA-N
XLogP3.60
TPSA50.95 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 ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine (CID 63087189) is 3-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine is CC(C)CNc1nc(-c2ccc(F)c(Cl)c2)no1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine?
The InChIKey is XYUBVWPBOBNSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O/c1-7(2)6-15-12-16-11(17-18-12)8-3-4-10(14)9(13)5-8/h3-5,7H,6H2,1-2H3,(H,15,16,17).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine?
3-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine has a molecular weight of 269.71 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 63087189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).