2-[5-(3-fluoro-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine

C12H13FN4O4 — CID 104636511

IUPAC2-[5-(3-fluoro-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine
SMILESCOCC(C)(N)c1noc(-c2cc(F)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H13FN4O4/c1-12(14,6-20-2)11-15-10(21-16-11)7-3-8(13)5-9(4-7)17(18)19/h3-5H,6,14H2,1-2H3
InChIKeyZZZHDJORIFBWHH-UHFFFAOYSA-N
MW296.26 g/mol
LogP1.60
Rot. Bonds5

About 2-[5-(3-fluoro-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine

2-[5-(3-fluoro-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine (PubChem CID 104636511) has the molecular formula C12H13FN4O4 and a molecular weight of 296.26 g/mol. Its IUPAC name is 2-[5-(3-fluoro-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine.

Molecular Properties

Compound Name2-[5-(3-fluoro-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine
PubChem CID104636511
Molecular FormulaC12H13FN4O4
Molecular Weight296.26 g/mol
Exact Mass296.09
IUPAC Name2-[5-(3-fluoro-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine
SMILESCOCC(C)(N)c1noc(-c2cc(F)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H13FN4O4/c1-12(14,6-20-2)11-15-10(21-16-11)7-3-8(13)5-9(4-7)17(18)19/h3-5H,6,14H2,1-2H3
InChIKeyZZZHDJORIFBWHH-UHFFFAOYSA-N
XLogP1.60
TPSA117.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 51.60
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-[5-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine
CID 104636331
1-methoxy-2-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 104636560
1-methoxy-2-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 104636304
2-[5-(1,3-dihydro-2-benzofuran-5-yl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine
CID 104636453
2-[5-(2,4-difluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine
CID 104636559
2-[5-(3-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 104784380
2-[5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine
CID 104636415
2-[5-(5-ethylfuran-2-yl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine
CID 104636594
2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-propan-2-yloxypropan-2-amine
CID 104637323
2-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 61324669
2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637070
2-[5-(5-fluoro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104786458

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-fluoro-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine?
The IUPAC name of 2-[5-(3-fluoro-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine (CID 104636511) is 2-[5-(3-fluoro-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine.
What is the SMILES notation for 2-[5-(3-fluoro-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine?
The canonical SMILES for 2-[5-(3-fluoro-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine is COCC(C)(N)c1noc(-c2cc(F)cc([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-[5-(3-fluoro-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine?
The InChIKey is ZZZHDJORIFBWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O4/c1-12(14,6-20-2)11-15-10(21-16-11)7-3-8(13)5-9(4-7)17(18)19/h3-5H,6,14H2,1-2H3.
What are the key properties of 2-[5-(3-fluoro-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine?
2-[5-(3-fluoro-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine has a molecular weight of 296.26 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-fluoro-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine is sourced from PubChem (CID 104636511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).