3-chloro-4-(2-fluoro-4-nitrophenoxy)benzaldehyde

C13H7ClFNO4 — CID 47453575

IUPAC3-chloro-4-(2-fluoro-4-nitrophenoxy)benzaldehyde
SMILESO=Cc1ccc(Oc2ccc([N+](=O)[O-])cc2F)c(Cl)c1
InChIInChI=1S/C13H7ClFNO4/c14-10-5-8(7-17)1-3-12(10)20-13-4-2-9(16(18)19)6-11(13)15/h1-7H
InChIKeyPDZSJTIKZZGAHP-UHFFFAOYSA-N
MW295.65 g/mol
LogP3.99
Rot. Bonds4

About 3-chloro-4-(2-fluoro-4-nitrophenoxy)benzaldehyde

3-chloro-4-(2-fluoro-4-nitrophenoxy)benzaldehyde (PubChem CID 47453575) has the molecular formula C13H7ClFNO4 and a molecular weight of 295.65 g/mol. Its IUPAC name is 3-chloro-4-(2-fluoro-4-nitrophenoxy)benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-(2-fluoro-4-nitrophenoxy)benzaldehyde
PubChem CID47453575
Molecular FormulaC13H7ClFNO4
Molecular Weight295.65 g/mol
Exact Mass295.00
IUPAC Name3-chloro-4-(2-fluoro-4-nitrophenoxy)benzaldehyde
SMILESO=Cc1ccc(Oc2ccc([N+](=O)[O-])cc2F)c(Cl)c1
InChIInChI=1S/C13H7ClFNO4/c14-10-5-8(7-17)1-3-12(10)20-13-4-2-9(16(18)19)6-11(13)15/h1-7H
InChIKeyPDZSJTIKZZGAHP-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-(2,6-dichloro-4-nitrophenoxy)-3-fluorobenzaldehyde
CID 62098122
3-chloro-4-(3-nitrophenoxy)benzaldehyde
CID 81151682
2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
CID 2726875
1-[4-(2-chloro-4-nitrophenoxy)-3-fluorophenyl]ethanol
CID 61030672
1-(2-chloro-4-nitrophenoxy)-3-fluoro-2-nitrobenzene
CID 62665251
1-chloro-2-(chloromethyl)-3-(2-fluoro-4-nitrophenoxy)benzene
CID 63566971
3-chloro-4-(2-chloro-6-nitrophenoxy)benzaldehyde
CID 107717213
2-(2-fluoro-4-nitrophenoxy)-1-methoxy-4-nitrobenzene
CID 154791901
2-chloro-4-(2-fluoro-4-nitrophenoxy)-1-methylbenzene
CID 154939680
5-chloro-2-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 61395827
5-(2-fluoro-4-nitrophenoxy)furan-2-carbaldehyde
CID 65237520
2-chloro-6-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 61037465

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-fluoro-4-nitrophenoxy)benzaldehyde?
The IUPAC name of 3-chloro-4-(2-fluoro-4-nitrophenoxy)benzaldehyde (CID 47453575) is 3-chloro-4-(2-fluoro-4-nitrophenoxy)benzaldehyde.
What is the SMILES notation for 3-chloro-4-(2-fluoro-4-nitrophenoxy)benzaldehyde?
The canonical SMILES for 3-chloro-4-(2-fluoro-4-nitrophenoxy)benzaldehyde is O=Cc1ccc(Oc2ccc([N+](=O)[O-])cc2F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2-fluoro-4-nitrophenoxy)benzaldehyde?
The InChIKey is PDZSJTIKZZGAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFNO4/c14-10-5-8(7-17)1-3-12(10)20-13-4-2-9(16(18)19)6-11(13)15/h1-7H.
What are the key properties of 3-chloro-4-(2-fluoro-4-nitrophenoxy)benzaldehyde?
3-chloro-4-(2-fluoro-4-nitrophenoxy)benzaldehyde 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 3-chloro-4-(2-fluoro-4-nitrophenoxy)benzaldehyde is sourced from PubChem (CID 47453575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).