4-(3-chloro-4-fluorophenoxy)-3-nitrobenzaldehyde

C13H7ClFNO4 — CID 9281846

IUPAC4-(3-chloro-4-fluorophenoxy)-3-nitrobenzaldehyde
SMILESO=Cc1ccc(Oc2ccc(F)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H7ClFNO4/c14-10-6-9(2-3-11(10)15)20-13-4-1-8(7-17)5-12(13)16(18)19/h1-7H
InChIKeyOUIQQPUUBSFIOJ-UHFFFAOYSA-N
MW295.65 g/mol
LogP3.99
Rot. Bonds4

About 4-(3-chloro-4-fluorophenoxy)-3-nitrobenzaldehyde

4-(3-chloro-4-fluorophenoxy)-3-nitrobenzaldehyde (PubChem CID 9281846) has the molecular formula C13H7ClFNO4 and a molecular weight of 295.65 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenoxy)-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenoxy)-3-nitrobenzaldehyde
PubChem CID9281846
Molecular FormulaC13H7ClFNO4
Molecular Weight295.65 g/mol
Exact Mass295.00
IUPAC Name4-(3-chloro-4-fluorophenoxy)-3-nitrobenzaldehyde
SMILESO=Cc1ccc(Oc2ccc(F)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H7ClFNO4/c14-10-6-9(2-3-11(10)15)20-13-4-1-8(7-17)5-12(13)16(18)19/h1-7H
InChIKeyOUIQQPUUBSFIOJ-UHFFFAOYSA-N
XLogP3.99
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.65
LogP ≤ 53.99
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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Related Compounds

4-(4-chloro-3-fluorophenoxy)-3-nitrobenzaldehyde
CID 82716350
4-(3-chloro-4-fluorophenoxy)-3-fluorobenzaldehyde
CID 63877969
4-(bromomethyl)-1-(3-chloro-4-fluorophenoxy)-2-nitrobenzene
CID 107088558
4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)-3-chlorobenzaldehyde;3-chloro-4-fluorobenzaldehyde
CID 158719126
4-(3-chloro-4-nitrophenoxy)-3-methylbenzaldehyde
CID 62121798
4-(3-chloro-4-fluorophenoxy)benzaldehyde
CID 63877798
4-(4-bromo-3-methylphenoxy)-3-nitrobenzaldehyde
CID 83140133
4-(4-formyl-2-nitrophenoxy)benzonitrile
CID 27815691
2-bromo-4-(4-chloro-2-nitrophenoxy)-1-fluorobenzene
CID 83235030
N-[[4-(4-chlorophenoxy)-3-nitrophenyl]methylidene]hydroxylamine
CID 1476960
4-(3-chloro-4-fluoroanilino)-3-nitrobenzaldehyde
CID 78907019
4-[(4-chloro-2-fluorophenyl)methoxy]-3-nitrobenzaldehyde
CID 114849387

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenoxy)-3-nitrobenzaldehyde?
The IUPAC name of 4-(3-chloro-4-fluorophenoxy)-3-nitrobenzaldehyde (CID 9281846) is 4-(3-chloro-4-fluorophenoxy)-3-nitrobenzaldehyde.
What is the SMILES notation for 4-(3-chloro-4-fluorophenoxy)-3-nitrobenzaldehyde?
The canonical SMILES for 4-(3-chloro-4-fluorophenoxy)-3-nitrobenzaldehyde is O=Cc1ccc(Oc2ccc(F)c(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-chloro-4-fluorophenoxy)-3-nitrobenzaldehyde?
The InChIKey is OUIQQPUUBSFIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFNO4/c14-10-6-9(2-3-11(10)15)20-13-4-1-8(7-17)5-12(13)16(18)19/h1-7H.
What are the key properties of 4-(3-chloro-4-fluorophenoxy)-3-nitrobenzaldehyde?
4-(3-chloro-4-fluorophenoxy)-3-nitrobenzaldehyde has a molecular weight of 295.65 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenoxy)-3-nitrobenzaldehyde is sourced from PubChem (CID 9281846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).