1-fluoro-2-nitro-3-octoxybenzene

C14H20FNO3 — CID 63504973

IUPAC1-fluoro-2-nitro-3-octoxybenzene
SMILESCCCCCCCCOc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C14H20FNO3/c1-2-3-4-5-6-7-11-19-13-10-8-9-12(15)14(13)16(17)18/h8-10H,2-7,11H2,1H3
InChIKeyFAWOKLMVCUZRKH-UHFFFAOYSA-N
MW269.32 g/mol
LogP4.47
Rot. Bonds9

About 1-fluoro-2-nitro-3-octoxybenzene

1-fluoro-2-nitro-3-octoxybenzene (PubChem CID 63504973) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 1-fluoro-2-nitro-3-octoxybenzene.

Molecular Properties

Compound Name1-fluoro-2-nitro-3-octoxybenzene
PubChem CID63504973
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Name1-fluoro-2-nitro-3-octoxybenzene
SMILESCCCCCCCCOc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C14H20FNO3/c1-2-3-4-5-6-7-11-19-13-10-8-9-12(15)14(13)16(17)18/h8-10H,2-7,11H2,1H3
InChIKeyFAWOKLMVCUZRKH-UHFFFAOYSA-N
XLogP4.47
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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1-(3,3-dimethylbutoxy)-3-fluoro-2-nitrobenzene
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CID 15854521
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1-but-2-enoxy-3-fluoro-2-nitrobenzene
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CID 62665257
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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-nitro-3-octoxybenzene?
The IUPAC name of 1-fluoro-2-nitro-3-octoxybenzene (CID 63504973) is 1-fluoro-2-nitro-3-octoxybenzene.
What is the SMILES notation for 1-fluoro-2-nitro-3-octoxybenzene?
The canonical SMILES for 1-fluoro-2-nitro-3-octoxybenzene is CCCCCCCCOc1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 1-fluoro-2-nitro-3-octoxybenzene?
The InChIKey is FAWOKLMVCUZRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-2-3-4-5-6-7-11-19-13-10-8-9-12(15)14(13)16(17)18/h8-10H,2-7,11H2,1H3.
What are the key properties of 1-fluoro-2-nitro-3-octoxybenzene?
1-fluoro-2-nitro-3-octoxybenzene has a molecular weight of 269.32 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-nitro-3-octoxybenzene is sourced from PubChem (CID 63504973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).