2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)imidazol-2-yl]ethanamine

C12H13FN4O3 — CID 107260674

IUPAC2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)imidazol-2-yl]ethanamine
SMILESCOc1cc(-n2ccnc2CCN)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13FN4O3/c1-20-11-7-9(8(13)6-10(11)17(18)19)16-5-4-15-12(16)2-3-14/h4-7H,2-3,14H2,1H3
InChIKeyNRXZWKUUMXMFMX-UHFFFAOYSA-N
MW280.26 g/mol
LogP1.43
Rot. Bonds5

About 2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)imidazol-2-yl]ethanamine

2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)imidazol-2-yl]ethanamine (PubChem CID 107260674) has the molecular formula C12H13FN4O3 and a molecular weight of 280.26 g/mol. Its IUPAC name is 2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)imidazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)imidazol-2-yl]ethanamine
PubChem CID107260674
Molecular FormulaC12H13FN4O3
Molecular Weight280.26 g/mol
Exact Mass280.10
IUPAC Name2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)imidazol-2-yl]ethanamine
SMILESCOc1cc(-n2ccnc2CCN)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13FN4O3/c1-20-11-7-9(8(13)6-10(11)17(18)19)16-5-4-15-12(16)2-3-14/h4-7H,2-3,14H2,1H3
InChIKeyNRXZWKUUMXMFMX-UHFFFAOYSA-N
XLogP1.43
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[1-(2-fluoro-5-methoxy-4-nitrophenyl)imidazol-2-yl]ethanamine?
The IUPAC name of 2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)imidazol-2-yl]ethanamine (CID 107260674) is 2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)imidazol-2-yl]ethanamine.
What is the SMILES notation for 2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)imidazol-2-yl]ethanamine?
The canonical SMILES for 2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)imidazol-2-yl]ethanamine is COc1cc(-n2ccnc2CCN)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)imidazol-2-yl]ethanamine?
The InChIKey is NRXZWKUUMXMFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O3/c1-20-11-7-9(8(13)6-10(11)17(18)19)16-5-4-15-12(16)2-3-14/h4-7H,2-3,14H2,1H3.
What are the key properties of 2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)imidazol-2-yl]ethanamine?
2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)imidazol-2-yl]ethanamine has a molecular weight of 280.26 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)imidazol-2-yl]ethanamine is sourced from PubChem (CID 107260674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).