1-chloro-5-fluoro-4-nitro-2-propoxybenzene

C9H9ClFNO3 — CID 13281436

IUPAC1-chloro-5-fluoro-4-nitro-2-propoxybenzene
SMILESCCCOc1cc([N+](=O)[O-])c(F)cc1Cl
InChIInChI=1S/C9H9ClFNO3/c1-2-3-15-9-5-8(12(13)14)7(11)4-6(9)10/h4-5H,2-3H2,1H3
InChIKeyAOVVBOYQTVJAAG-UHFFFAOYSA-N
MW233.63 g/mol
LogP3.18
Rot. Bonds4

About 1-chloro-5-fluoro-4-nitro-2-propoxybenzene

1-chloro-5-fluoro-4-nitro-2-propoxybenzene (PubChem CID 13281436) has the molecular formula C9H9ClFNO3 and a molecular weight of 233.63 g/mol. Its IUPAC name is 1-chloro-5-fluoro-4-nitro-2-propoxybenzene.

Molecular Properties

Compound Name1-chloro-5-fluoro-4-nitro-2-propoxybenzene
PubChem CID13281436
Molecular FormulaC9H9ClFNO3
Molecular Weight233.63 g/mol
Exact Mass233.03
IUPAC Name1-chloro-5-fluoro-4-nitro-2-propoxybenzene
SMILESCCCOc1cc([N+](=O)[O-])c(F)cc1Cl
InChIInChI=1S/C9H9ClFNO3/c1-2-3-15-9-5-8(12(13)14)7(11)4-6(9)10/h4-5H,2-3H2,1H3
InChIKeyAOVVBOYQTVJAAG-UHFFFAOYSA-N
XLogP3.18
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.63
LogP ≤ 53.18
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 1-chloro-5-fluoro-4-nitro-2-propoxybenzene?
The IUPAC name of 1-chloro-5-fluoro-4-nitro-2-propoxybenzene (CID 13281436) is 1-chloro-5-fluoro-4-nitro-2-propoxybenzene.
What is the SMILES notation for 1-chloro-5-fluoro-4-nitro-2-propoxybenzene?
The canonical SMILES for 1-chloro-5-fluoro-4-nitro-2-propoxybenzene is CCCOc1cc([N+](=O)[O-])c(F)cc1Cl.
What is the InChIKey of 1-chloro-5-fluoro-4-nitro-2-propoxybenzene?
The InChIKey is AOVVBOYQTVJAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNO3/c1-2-3-15-9-5-8(12(13)14)7(11)4-6(9)10/h4-5H,2-3H2,1H3.
What are the key properties of 1-chloro-5-fluoro-4-nitro-2-propoxybenzene?
1-chloro-5-fluoro-4-nitro-2-propoxybenzene has a molecular weight of 233.63 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-fluoro-4-nitro-2-propoxybenzene is sourced from PubChem (CID 13281436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).