4-(2,6-dichloro-4-nitrophenoxy)-3-fluorobenzaldehyde

C13H6Cl2FNO4 — CID 62098122

IUPAC4-(2,6-dichloro-4-nitrophenoxy)-3-fluorobenzaldehyde
SMILESO=Cc1ccc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)c(F)c1
InChIInChI=1S/C13H6Cl2FNO4/c14-9-4-8(17(19)20)5-10(15)13(9)21-12-2-1-7(6-18)3-11(12)16/h1-6H
InChIKeyMYLWZJSPYKZOKE-UHFFFAOYSA-N
MW330.10 g/mol
LogP4.65
Rot. Bonds4

About 4-(2,6-dichloro-4-nitrophenoxy)-3-fluorobenzaldehyde

4-(2,6-dichloro-4-nitrophenoxy)-3-fluorobenzaldehyde (PubChem CID 62098122) has the molecular formula C13H6Cl2FNO4 and a molecular weight of 330.10 g/mol. Its IUPAC name is 4-(2,6-dichloro-4-nitrophenoxy)-3-fluorobenzaldehyde.

Molecular Properties

Compound Name4-(2,6-dichloro-4-nitrophenoxy)-3-fluorobenzaldehyde
PubChem CID62098122
Molecular FormulaC13H6Cl2FNO4
Molecular Weight330.10 g/mol
Exact Mass328.97
IUPAC Name4-(2,6-dichloro-4-nitrophenoxy)-3-fluorobenzaldehyde
SMILESO=Cc1ccc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)c(F)c1
InChIInChI=1S/C13H6Cl2FNO4/c14-9-4-8(17(19)20)5-10(15)13(9)21-12-2-1-7(6-18)3-11(12)16/h1-6H
InChIKeyMYLWZJSPYKZOKE-UHFFFAOYSA-N
XLogP4.65
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.10
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-(2,6-dichloro-4-nitrophenoxy)-3-fluorobenzaldehyde?
The IUPAC name of 4-(2,6-dichloro-4-nitrophenoxy)-3-fluorobenzaldehyde (CID 62098122) is 4-(2,6-dichloro-4-nitrophenoxy)-3-fluorobenzaldehyde.
What is the SMILES notation for 4-(2,6-dichloro-4-nitrophenoxy)-3-fluorobenzaldehyde?
The canonical SMILES for 4-(2,6-dichloro-4-nitrophenoxy)-3-fluorobenzaldehyde is O=Cc1ccc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)c(F)c1.
What is the InChIKey of 4-(2,6-dichloro-4-nitrophenoxy)-3-fluorobenzaldehyde?
The InChIKey is MYLWZJSPYKZOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2FNO4/c14-9-4-8(17(19)20)5-10(15)13(9)21-12-2-1-7(6-18)3-11(12)16/h1-6H.
What are the key properties of 4-(2,6-dichloro-4-nitrophenoxy)-3-fluorobenzaldehyde?
4-(2,6-dichloro-4-nitrophenoxy)-3-fluorobenzaldehyde has a molecular weight of 330.10 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichloro-4-nitrophenoxy)-3-fluorobenzaldehyde is sourced from PubChem (CID 62098122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).