5-[(2-methoxyethylamino)methyl]-N-(2,4,6-trifluorophenyl)-1,3,4-oxadiazol-2-amine

C12H13F3N4O2 — CID 106962501

IUPAC5-[(2-methoxyethylamino)methyl]-N-(2,4,6-trifluorophenyl)-1,3,4-oxadiazol-2-amine
SMILESCOCCNCc1nnc(Nc2c(F)cc(F)cc2F)o1
InChIInChI=1S/C12H13F3N4O2/c1-20-3-2-16-6-10-18-19-12(21-10)17-11-8(14)4-7(13)5-9(11)15/h4-5,16H,2-3,6H2,1H3,(H,17,19)
InChIKeyZZWGBZNJMKJXNF-UHFFFAOYSA-N
MW302.26 g/mol
LogP1.97
Rot. Bonds7

About 5-[(2-methoxyethylamino)methyl]-N-(2,4,6-trifluorophenyl)-1,3,4-oxadiazol-2-amine

5-[(2-methoxyethylamino)methyl]-N-(2,4,6-trifluorophenyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106962501) has the molecular formula C12H13F3N4O2 and a molecular weight of 302.26 g/mol. Its IUPAC name is 5-[(2-methoxyethylamino)methyl]-N-(2,4,6-trifluorophenyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[(2-methoxyethylamino)methyl]-N-(2,4,6-trifluorophenyl)-1,3,4-oxadiazol-2-amine
PubChem CID106962501
Molecular FormulaC12H13F3N4O2
Molecular Weight302.26 g/mol
Exact Mass302.10
IUPAC Name5-[(2-methoxyethylamino)methyl]-N-(2,4,6-trifluorophenyl)-1,3,4-oxadiazol-2-amine
SMILESCOCCNCc1nnc(Nc2c(F)cc(F)cc2F)o1
InChIInChI=1S/C12H13F3N4O2/c1-20-3-2-16-6-10-18-19-12(21-10)17-11-8(14)4-7(13)5-9(11)15/h4-5,16H,2-3,6H2,1H3,(H,17,19)
InChIKeyZZWGBZNJMKJXNF-UHFFFAOYSA-N
XLogP1.97
TPSA72.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromo-4,6-difluorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968551
N-(2,6-difluorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968469
N-(5-chloro-2-fluorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968952
N-(4-bromo-2,6-dichlorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106966991
N-(4-fluoro-2-iodophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106962825
N-[(2,5-difluorophenyl)methyl]-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106961530
N-(3,4-dimethylphenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106967269
N-(4-bromo-3,5-dimethylphenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 107581539
N-[1-(3-fluorophenyl)ethyl]-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106970761
N-(3-bromo-4-methylphenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106961468
N-(3-chloro-2-fluorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968508
N-(4-ethylphenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968230

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methoxyethylamino)methyl]-N-(2,4,6-trifluorophenyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[(2-methoxyethylamino)methyl]-N-(2,4,6-trifluorophenyl)-1,3,4-oxadiazol-2-amine (CID 106962501) is 5-[(2-methoxyethylamino)methyl]-N-(2,4,6-trifluorophenyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[(2-methoxyethylamino)methyl]-N-(2,4,6-trifluorophenyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[(2-methoxyethylamino)methyl]-N-(2,4,6-trifluorophenyl)-1,3,4-oxadiazol-2-amine is COCCNCc1nnc(Nc2c(F)cc(F)cc2F)o1.
What is the InChIKey of 5-[(2-methoxyethylamino)methyl]-N-(2,4,6-trifluorophenyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is ZZWGBZNJMKJXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O2/c1-20-3-2-16-6-10-18-19-12(21-10)17-11-8(14)4-7(13)5-9(11)15/h4-5,16H,2-3,6H2,1H3,(H,17,19).
What are the key properties of 5-[(2-methoxyethylamino)methyl]-N-(2,4,6-trifluorophenyl)-1,3,4-oxadiazol-2-amine?
5-[(2-methoxyethylamino)methyl]-N-(2,4,6-trifluorophenyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 302.26 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methoxyethylamino)methyl]-N-(2,4,6-trifluorophenyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106962501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).