1-[5-(4,5-difluoro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyethanamine

C11H10F2N4O4 — CID 104633586

IUPAC1-[5-(4,5-difluoro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyethanamine
SMILESCOCC(N)c1noc(-c2cc(F)c(F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C11H10F2N4O4/c1-20-4-8(14)10-15-11(21-16-10)5-2-6(12)7(13)3-9(5)17(18)19/h2-3,8H,4,14H2,1H3
InChIKeyLDDJIXWBWXOIBQ-UHFFFAOYSA-N
MW300.22 g/mol
LogP1.57
Rot. Bonds5

About 1-[5-(4,5-difluoro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyethanamine

1-[5-(4,5-difluoro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyethanamine (PubChem CID 104633586) has the molecular formula C11H10F2N4O4 and a molecular weight of 300.22 g/mol. Its IUPAC name is 1-[5-(4,5-difluoro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyethanamine.

Molecular Properties

Compound Name1-[5-(4,5-difluoro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyethanamine
PubChem CID104633586
Molecular FormulaC11H10F2N4O4
Molecular Weight300.22 g/mol
Exact Mass300.07
IUPAC Name1-[5-(4,5-difluoro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyethanamine
SMILESCOCC(N)c1noc(-c2cc(F)c(F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C11H10F2N4O4/c1-20-4-8(14)10-15-11(21-16-10)5-2-6(12)7(13)3-9(5)17(18)19/h2-3,8H,4,14H2,1H3
InChIKeyLDDJIXWBWXOIBQ-UHFFFAOYSA-N
XLogP1.57
TPSA117.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-1-[5-(3-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104633712
2-methoxy-1-[5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104633749
1-[5-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyethanamine
CID 104633813
1-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyethanamine
CID 104633744
1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyethanamine
CID 104633731
2-methoxy-1-[5-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104633650
1-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62857756
2-amino-2-[5-(2-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 104633484
1-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634511
2-amino-2-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 104633363
(1R)-1-(3-fluoro-4-nitrophenyl)-2-methoxyethanamine
CID 11063781
1-[5-(5-bromothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-2-methoxyethanamine
CID 107965425

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4,5-difluoro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyethanamine?
The IUPAC name of 1-[5-(4,5-difluoro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyethanamine (CID 104633586) is 1-[5-(4,5-difluoro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyethanamine.
What is the SMILES notation for 1-[5-(4,5-difluoro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyethanamine?
The canonical SMILES for 1-[5-(4,5-difluoro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyethanamine is COCC(N)c1noc(-c2cc(F)c(F)cc2[N+](=O)[O-])n1.
What is the InChIKey of 1-[5-(4,5-difluoro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyethanamine?
The InChIKey is LDDJIXWBWXOIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N4O4/c1-20-4-8(14)10-15-11(21-16-10)5-2-6(12)7(13)3-9(5)17(18)19/h2-3,8H,4,14H2,1H3.
What are the key properties of 1-[5-(4,5-difluoro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyethanamine?
1-[5-(4,5-difluoro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyethanamine has a molecular weight of 300.22 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4,5-difluoro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyethanamine is sourced from PubChem (CID 104633586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).