2-chloro-1-ethoxy-3-fluoro-4-nitrobenzene

C8H7ClFNO3 — CID 125116419

IUPAC2-chloro-1-ethoxy-3-fluoro-4-nitrobenzene
SMILESCCOc1ccc([N+](=O)[O-])c(F)c1Cl
InChIInChI=1S/C8H7ClFNO3/c1-2-14-6-4-3-5(11(12)13)8(10)7(6)9/h3-4H,2H2,1H3
InChIKeyPQSBOHLYBXZSHO-UHFFFAOYSA-N
MW219.60 g/mol
LogP2.79
Rot. Bonds3

About 2-chloro-1-ethoxy-3-fluoro-4-nitrobenzene

2-chloro-1-ethoxy-3-fluoro-4-nitrobenzene (PubChem CID 125116419) has the molecular formula C8H7ClFNO3 and a molecular weight of 219.60 g/mol. Its IUPAC name is 2-chloro-1-ethoxy-3-fluoro-4-nitrobenzene.

Molecular Properties

Compound Name2-chloro-1-ethoxy-3-fluoro-4-nitrobenzene
PubChem CID125116419
Molecular FormulaC8H7ClFNO3
Molecular Weight219.60 g/mol
Exact Mass219.01
IUPAC Name2-chloro-1-ethoxy-3-fluoro-4-nitrobenzene
SMILESCCOc1ccc([N+](=O)[O-])c(F)c1Cl
InChIInChI=1S/C8H7ClFNO3/c1-2-14-6-4-3-5(11(12)13)8(10)7(6)9/h3-4H,2H2,1H3
InChIKeyPQSBOHLYBXZSHO-UHFFFAOYSA-N
XLogP2.79
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.60
LogP ≤ 52.79
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 2-chloro-1-ethoxy-3-fluoro-4-nitrobenzene?
The IUPAC name of 2-chloro-1-ethoxy-3-fluoro-4-nitrobenzene (CID 125116419) is 2-chloro-1-ethoxy-3-fluoro-4-nitrobenzene.
What is the SMILES notation for 2-chloro-1-ethoxy-3-fluoro-4-nitrobenzene?
The canonical SMILES for 2-chloro-1-ethoxy-3-fluoro-4-nitrobenzene is CCOc1ccc([N+](=O)[O-])c(F)c1Cl.
What is the InChIKey of 2-chloro-1-ethoxy-3-fluoro-4-nitrobenzene?
The InChIKey is PQSBOHLYBXZSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFNO3/c1-2-14-6-4-3-5(11(12)13)8(10)7(6)9/h3-4H,2H2,1H3.
What are the key properties of 2-chloro-1-ethoxy-3-fluoro-4-nitrobenzene?
2-chloro-1-ethoxy-3-fluoro-4-nitrobenzene has a molecular weight of 219.60 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-ethoxy-3-fluoro-4-nitrobenzene is sourced from PubChem (CID 125116419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).