5-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,2-oxazol-3-amine

C11H9F2N3O3 — CID 66198036

IUPAC5-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,2-oxazol-3-amine
SMILESCCc1c(N)noc1-c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9F2N3O3/c1-2-5-10(19-15-11(5)14)6-3-7(12)8(13)4-9(6)16(17)18/h3-4H,2H2,1H3,(H2,14,15)
InChIKeyYIWSYFNABTUSQM-UHFFFAOYSA-N
MW269.21 g/mol
LogP2.67
Rot. Bonds3

About 5-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,2-oxazol-3-amine

5-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,2-oxazol-3-amine (PubChem CID 66198036) has the molecular formula C11H9F2N3O3 and a molecular weight of 269.21 g/mol. Its IUPAC name is 5-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,2-oxazol-3-amine.

Molecular Properties

Compound Name5-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,2-oxazol-3-amine
PubChem CID66198036
Molecular FormulaC11H9F2N3O3
Molecular Weight269.21 g/mol
Exact Mass269.06
IUPAC Name5-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,2-oxazol-3-amine
SMILESCCc1c(N)noc1-c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9F2N3O3/c1-2-5-10(19-15-11(5)14)6-3-7(12)8(13)4-9(6)16(17)18/h3-4H,2H2,1H3,(H2,14,15)
InChIKeyYIWSYFNABTUSQM-UHFFFAOYSA-N
XLogP2.67
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 5-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,2-oxazol-3-amine?
The IUPAC name of 5-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,2-oxazol-3-amine (CID 66198036) is 5-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,2-oxazol-3-amine.
What is the SMILES notation for 5-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,2-oxazol-3-amine?
The canonical SMILES for 5-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,2-oxazol-3-amine is CCc1c(N)noc1-c1cc(F)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 5-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,2-oxazol-3-amine?
The InChIKey is YIWSYFNABTUSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O3/c1-2-5-10(19-15-11(5)14)6-3-7(12)8(13)4-9(6)16(17)18/h3-4H,2H2,1H3,(H2,14,15).
What are the key properties of 5-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,2-oxazol-3-amine?
5-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,2-oxazol-3-amine has a molecular weight of 269.21 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,2-oxazol-3-amine is sourced from PubChem (CID 66198036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).