4-(2-chloro-4-fluorophenyl)-2-nitrobenzaldehyde

C13H7ClFNO3 — CID 176730065

IUPAC4-(2-chloro-4-fluorophenyl)-2-nitrobenzaldehyde
SMILESO=Cc1ccc(-c2ccc(F)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H7ClFNO3/c14-12-6-10(15)3-4-11(12)8-1-2-9(7-17)13(5-8)16(18)19/h1-7H
InChIKeyAYONMFOVKUNBND-UHFFFAOYSA-N
MW279.65 g/mol
LogP3.87
Rot. Bonds3

About 4-(2-chloro-4-fluorophenyl)-2-nitrobenzaldehyde

4-(2-chloro-4-fluorophenyl)-2-nitrobenzaldehyde (PubChem CID 176730065) has the molecular formula C13H7ClFNO3 and a molecular weight of 279.65 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-2-nitrobenzaldehyde.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-2-nitrobenzaldehyde
PubChem CID176730065
Molecular FormulaC13H7ClFNO3
Molecular Weight279.65 g/mol
Exact Mass279.01
IUPAC Name4-(2-chloro-4-fluorophenyl)-2-nitrobenzaldehyde
SMILESO=Cc1ccc(-c2ccc(F)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H7ClFNO3/c14-12-6-10(15)3-4-11(12)8-1-2-9(7-17)13(5-8)16(18)19/h1-7H
InChIKeyAYONMFOVKUNBND-UHFFFAOYSA-N
XLogP3.87
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.65
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-chloro-5-fluorophenyl)-2-nitrobenzaldehyde
CID 176730068
2-nitro-4-(3,4,5-trifluorophenyl)benzaldehyde
CID 176730094
4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-nitrobenzaldehyde
CID 176730070
3-(2-chloro-4-fluorophenyl)benzaldehyde
CID 50998586
4-(2,4-difluorophenyl)-2-nitroaniline
CID 175739959
1,2,3,4,5-pentachloro-6-(5-fluoro-2-nitrophenyl)benzene
CID 134630100
1-[4-(2-chloro-4-fluorophenyl)-3-nitrophenyl]ethanone
CID 21406810
4-fluoro-1-(3-fluorophenyl)-2-nitrobenzene
CID 46312617
4-fluoro-1-(4-methylphenyl)-2-nitrobenzene
CID 67753587
4-(2-chloro-4,5-difluorophenyl)-2-fluorobenzaldehyde
CID 107476828
3-(4-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde
CID 104508678
4-(2-formylphenyl)-2-nitrobenzoic acid
CID 53225128

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-2-nitrobenzaldehyde?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-2-nitrobenzaldehyde (CID 176730065) is 4-(2-chloro-4-fluorophenyl)-2-nitrobenzaldehyde.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-2-nitrobenzaldehyde?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-2-nitrobenzaldehyde is O=Cc1ccc(-c2ccc(F)cc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-2-nitrobenzaldehyde?
The InChIKey is AYONMFOVKUNBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFNO3/c14-12-6-10(15)3-4-11(12)8-1-2-9(7-17)13(5-8)16(18)19/h1-7H.
What are the key properties of 4-(2-chloro-4-fluorophenyl)-2-nitrobenzaldehyde?
4-(2-chloro-4-fluorophenyl)-2-nitrobenzaldehyde has a molecular weight of 279.65 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-2-nitrobenzaldehyde is sourced from PubChem (CID 176730065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).