2-[5-(4,5-difluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine

C12H11F2N3O3 — CID 65182991

IUPAC2-[5-(4,5-difluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine
SMILESCNCCc1ncc(-c2cc(F)c(F)cc2[N+](=O)[O-])o1
InChIInChI=1S/C12H11F2N3O3/c1-15-3-2-12-16-6-11(20-12)7-4-8(13)9(14)5-10(7)17(18)19/h4-6,15H,2-3H2,1H3
InChIKeyBOJQFWNWPGBAFX-UHFFFAOYSA-N
MW283.23 g/mol
LogP2.29
Rot. Bonds5

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

2-[5-(4,5-difluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine (PubChem CID 65182991) has the molecular formula C12H11F2N3O3 and a molecular weight of 283.23 g/mol. Its IUPAC name is 2-[5-(4,5-difluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[5-(4,5-difluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine
PubChem CID65182991
Molecular FormulaC12H11F2N3O3
Molecular Weight283.23 g/mol
Exact Mass283.08
IUPAC Name2-[5-(4,5-difluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine
SMILESCNCCc1ncc(-c2cc(F)c(F)cc2[N+](=O)[O-])o1
InChIInChI=1S/C12H11F2N3O3/c1-15-3-2-12-16-6-11(20-12)7-4-8(13)9(14)5-10(7)17(18)19/h4-6,15H,2-3H2,1H3
InChIKeyBOJQFWNWPGBAFX-UHFFFAOYSA-N
XLogP2.29
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 52.29
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 2-[5-(4,5-difluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine?
The IUPAC name of 2-[5-(4,5-difluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine (CID 65182991) is 2-[5-(4,5-difluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine.
What is the SMILES notation for 2-[5-(4,5-difluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine?
The canonical SMILES for 2-[5-(4,5-difluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine is CNCCc1ncc(-c2cc(F)c(F)cc2[N+](=O)[O-])o1.
What is the InChIKey of 2-[5-(4,5-difluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine?
The InChIKey is BOJQFWNWPGBAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O3/c1-15-3-2-12-16-6-11(20-12)7-4-8(13)9(14)5-10(7)17(18)19/h4-6,15H,2-3H2,1H3.
What are the key properties of 2-[5-(4,5-difluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine?
2-[5-(4,5-difluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine has a molecular weight of 283.23 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4,5-difluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine is sourced from PubChem (CID 65182991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).