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

C12H12FN3O3 — CID 65183289

IUPAC2-[5-(2-fluoro-4-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine
SMILESCNCCc1ncc(-c2ccc([N+](=O)[O-])cc2F)o1
InChIInChI=1S/C12H12FN3O3/c1-14-5-4-12-15-7-11(19-12)9-3-2-8(16(17)18)6-10(9)13/h2-3,6-7,14H,4-5H2,1H3
InChIKeyKHWGEPXOOLKNAC-UHFFFAOYSA-N
MW265.24 g/mol
LogP2.15
Rot. Bonds5

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

2-[5-(2-fluoro-4-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine (PubChem CID 65183289) has the molecular formula C12H12FN3O3 and a molecular weight of 265.24 g/mol. Its IUPAC name is 2-[5-(2-fluoro-4-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[5-(2-fluoro-4-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine
PubChem CID65183289
Molecular FormulaC12H12FN3O3
Molecular Weight265.24 g/mol
Exact Mass265.09
IUPAC Name2-[5-(2-fluoro-4-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine
SMILESCNCCc1ncc(-c2ccc([N+](=O)[O-])cc2F)o1
InChIInChI=1S/C12H12FN3O3/c1-14-5-4-12-15-7-11(19-12)9-3-2-8(16(17)18)6-10(9)13/h2-3,6-7,14H,4-5H2,1H3
InChIKeyKHWGEPXOOLKNAC-UHFFFAOYSA-N
XLogP2.15
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 52.15
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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Related Compounds

2-[5-(4,5-difluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine
CID 65182991
N-methyl-2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine
CID 65183195
N-[2-[5-(2-methyl-5-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65183419
3-[5-(5-fluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine
CID 65186900
N-ethyl-3-[5-(2-methyl-4-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine
CID 65186815
N-ethyl-2-[5-(5-fluoro-2-nitrophenyl)-1,3-oxazol-2-yl]ethanamine
CID 65183150
3-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine
CID 79760085
2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-methylethanamine
CID 65182883
3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-(4-nitrophenyl)propanamide
CID 16600080
N-[2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65182866
N-[2-[5-(5-fluoro-2-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65183008
3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
CID 55519281

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-fluoro-4-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine?
The IUPAC name of 2-[5-(2-fluoro-4-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine (CID 65183289) is 2-[5-(2-fluoro-4-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine.
What is the SMILES notation for 2-[5-(2-fluoro-4-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine?
The canonical SMILES for 2-[5-(2-fluoro-4-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine is CNCCc1ncc(-c2ccc([N+](=O)[O-])cc2F)o1.
What is the InChIKey of 2-[5-(2-fluoro-4-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine?
The InChIKey is KHWGEPXOOLKNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3/c1-14-5-4-12-15-7-11(19-12)9-3-2-8(16(17)18)6-10(9)13/h2-3,6-7,14H,4-5H2,1H3.
What are the key properties of 2-[5-(2-fluoro-4-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine?
2-[5-(2-fluoro-4-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine has a molecular weight of 265.24 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-fluoro-4-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine is sourced from PubChem (CID 65183289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).