3-(5-fluoro-2-methylphenyl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine

C13H16FN3O — CID 55096436

IUPAC3-(5-fluoro-2-methylphenyl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine
SMILESCc1ccc(F)cc1-c1noc(NCC(C)C)n1
InChIInChI=1S/C13H16FN3O/c1-8(2)7-15-13-16-12(17-18-13)11-6-10(14)5-4-9(11)3/h4-6,8H,7H2,1-3H3,(H,15,16,17)
InChIKeyZBKFUSNNADHVJQ-UHFFFAOYSA-N
MW249.29 g/mol
LogP3.25
Rot. Bonds4

About 3-(5-fluoro-2-methylphenyl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine

3-(5-fluoro-2-methylphenyl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine (PubChem CID 55096436) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 3-(5-fluoro-2-methylphenyl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound Name3-(5-fluoro-2-methylphenyl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine
PubChem CID55096436
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name3-(5-fluoro-2-methylphenyl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine
SMILESCc1ccc(F)cc1-c1noc(NCC(C)C)n1
InChIInChI=1S/C13H16FN3O/c1-8(2)7-15-13-16-12(17-18-13)11-6-10(14)5-4-9(11)3/h4-6,8H,7H2,1-3H3,(H,15,16,17)
InChIKeyZBKFUSNNADHVJQ-UHFFFAOYSA-N
XLogP3.25
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 63065066
1-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 62387398
3-(2,6-dimethyl-4-pyridinyl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine
CID 107504477
3-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63352155
(1R)-1-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 94420580
2-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 55221114
N-(2-methylpropyl)-3-(4-methylquinolin-2-yl)-1,2,4-oxadiazol-5-amine
CID 114755467
N-ethyl-1-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 63352289
N-ethyl-3-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63352199
N-ethyl-4-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63352372
6-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine
CID 65286212
1-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 63344391

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methylphenyl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine?
The IUPAC name of 3-(5-fluoro-2-methylphenyl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine (CID 55096436) is 3-(5-fluoro-2-methylphenyl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for 3-(5-fluoro-2-methylphenyl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine?
The canonical SMILES for 3-(5-fluoro-2-methylphenyl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine is Cc1ccc(F)cc1-c1noc(NCC(C)C)n1.
What is the InChIKey of 3-(5-fluoro-2-methylphenyl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine?
The InChIKey is ZBKFUSNNADHVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-8(2)7-15-13-16-12(17-18-13)11-6-10(14)5-4-9(11)3/h4-6,8H,7H2,1-3H3,(H,15,16,17).
What are the key properties of 3-(5-fluoro-2-methylphenyl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine?
3-(5-fluoro-2-methylphenyl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine has a molecular weight of 249.29 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methylphenyl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 55096436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).