4-(3-ethoxyphenyl)-1-fluoro-2-nitrobenzene

C14H12FNO3 — CID 10563347

IUPAC4-(3-ethoxyphenyl)-1-fluoro-2-nitrobenzene
SMILESCCOc1cccc(-c2ccc(F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H12FNO3/c1-2-19-12-5-3-4-10(8-12)11-6-7-13(15)14(9-11)16(17)18/h3-9H,2H2,1H3
InChIKeyXWDKOXPQYRNLOO-UHFFFAOYSA-N
MW261.25 g/mol
LogP3.80
Rot. Bonds4

About 4-(3-ethoxyphenyl)-1-fluoro-2-nitrobenzene

4-(3-ethoxyphenyl)-1-fluoro-2-nitrobenzene (PubChem CID 10563347) has the molecular formula C14H12FNO3 and a molecular weight of 261.25 g/mol. Its IUPAC name is 4-(3-ethoxyphenyl)-1-fluoro-2-nitrobenzene.

Molecular Properties

Compound Name4-(3-ethoxyphenyl)-1-fluoro-2-nitrobenzene
PubChem CID10563347
Molecular FormulaC14H12FNO3
Molecular Weight261.25 g/mol
Exact Mass261.08
IUPAC Name4-(3-ethoxyphenyl)-1-fluoro-2-nitrobenzene
SMILESCCOc1cccc(-c2ccc(F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H12FNO3/c1-2-19-12-5-3-4-10(8-12)11-6-7-13(15)14(9-11)16(17)18/h3-9H,2H2,1H3
InChIKeyXWDKOXPQYRNLOO-UHFFFAOYSA-N
XLogP3.80
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(3-ethoxyphenyl)-1-fluoro-2-nitrobenzene?
The IUPAC name of 4-(3-ethoxyphenyl)-1-fluoro-2-nitrobenzene (CID 10563347) is 4-(3-ethoxyphenyl)-1-fluoro-2-nitrobenzene.
What is the SMILES notation for 4-(3-ethoxyphenyl)-1-fluoro-2-nitrobenzene?
The canonical SMILES for 4-(3-ethoxyphenyl)-1-fluoro-2-nitrobenzene is CCOc1cccc(-c2ccc(F)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-(3-ethoxyphenyl)-1-fluoro-2-nitrobenzene?
The InChIKey is XWDKOXPQYRNLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO3/c1-2-19-12-5-3-4-10(8-12)11-6-7-13(15)14(9-11)16(17)18/h3-9H,2H2,1H3.
What are the key properties of 4-(3-ethoxyphenyl)-1-fluoro-2-nitrobenzene?
4-(3-ethoxyphenyl)-1-fluoro-2-nitrobenzene has a molecular weight of 261.25 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxyphenyl)-1-fluoro-2-nitrobenzene is sourced from PubChem (CID 10563347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).