1-[5-(2,4-difluoro-5-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine

C12H13F2N3O — CID 113396555

IUPAC1-[5-(2,4-difluoro-5-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
SMILESCNC(C)c1nnc(-c2cc(C)c(F)cc2F)o1
InChIInChI=1S/C12H13F2N3O/c1-6-4-8(10(14)5-9(6)13)12-17-16-11(18-12)7(2)15-3/h4-5,7,15H,1-3H3
InChIKeySNKXMYCRSASDSY-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.60
Rot. Bonds3

About 1-[5-(2,4-difluoro-5-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine

1-[5-(2,4-difluoro-5-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine (PubChem CID 113396555) has the molecular formula C12H13F2N3O and a molecular weight of 253.25 g/mol. Its IUPAC name is 1-[5-(2,4-difluoro-5-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[5-(2,4-difluoro-5-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
PubChem CID113396555
Molecular FormulaC12H13F2N3O
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name1-[5-(2,4-difluoro-5-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
SMILESCNC(C)c1nnc(-c2cc(C)c(F)cc2F)o1
InChIInChI=1S/C12H13F2N3O/c1-6-4-8(10(14)5-9(6)13)12-17-16-11(18-12)7(2)15-3/h4-5,7,15H,1-3H3
InChIKeySNKXMYCRSASDSY-UHFFFAOYSA-N
XLogP2.60
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,4-difluoro-5-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
The IUPAC name of 1-[5-(2,4-difluoro-5-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine (CID 113396555) is 1-[5-(2,4-difluoro-5-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine.
What is the SMILES notation for 1-[5-(2,4-difluoro-5-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
The canonical SMILES for 1-[5-(2,4-difluoro-5-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine is CNC(C)c1nnc(-c2cc(C)c(F)cc2F)o1.
What is the InChIKey of 1-[5-(2,4-difluoro-5-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
The InChIKey is SNKXMYCRSASDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O/c1-6-4-8(10(14)5-9(6)13)12-17-16-11(18-12)7(2)15-3/h4-5,7,15H,1-3H3.
What are the key properties of 1-[5-(2,4-difluoro-5-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
1-[5-(2,4-difluoro-5-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine has a molecular weight of 253.25 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,4-difluoro-5-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine is sourced from PubChem (CID 113396555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).