3-(2-chloro-4-fluorophenyl)benzaldehyde

C13H8ClFO — CID 50998586

IUPAC3-(2-chloro-4-fluorophenyl)benzaldehyde
SMILESO=Cc1cccc(-c2ccc(F)cc2Cl)c1
InChIInChI=1S/C13H8ClFO/c14-13-7-11(15)4-5-12(13)10-3-1-2-9(6-10)8-16/h1-8H
InChIKeyDFMOCXLUKVOYTJ-UHFFFAOYSA-N
MW234.66 g/mol
LogP3.96
Rot. Bonds2

About 3-(2-chloro-4-fluorophenyl)benzaldehyde

3-(2-chloro-4-fluorophenyl)benzaldehyde (PubChem CID 50998586) has the molecular formula C13H8ClFO and a molecular weight of 234.66 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)benzaldehyde.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenyl)benzaldehyde
PubChem CID50998586
Molecular FormulaC13H8ClFO
Molecular Weight234.66 g/mol
Exact Mass234.02
IUPAC Name3-(2-chloro-4-fluorophenyl)benzaldehyde
SMILESO=Cc1cccc(-c2ccc(F)cc2Cl)c1
InChIInChI=1S/C13H8ClFO/c14-13-7-11(15)4-5-12(13)10-3-1-2-9(6-10)8-16/h1-8H
InChIKeyDFMOCXLUKVOYTJ-UHFFFAOYSA-N
XLogP3.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.66
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenyl)benzaldehyde?
The IUPAC name of 3-(2-chloro-4-fluorophenyl)benzaldehyde (CID 50998586) is 3-(2-chloro-4-fluorophenyl)benzaldehyde.
What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)benzaldehyde?
The canonical SMILES for 3-(2-chloro-4-fluorophenyl)benzaldehyde is O=Cc1cccc(-c2ccc(F)cc2Cl)c1.
What is the InChIKey of 3-(2-chloro-4-fluorophenyl)benzaldehyde?
The InChIKey is DFMOCXLUKVOYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFO/c14-13-7-11(15)4-5-12(13)10-3-1-2-9(6-10)8-16/h1-8H.
What are the key properties of 3-(2-chloro-4-fluorophenyl)benzaldehyde?
3-(2-chloro-4-fluorophenyl)benzaldehyde has a molecular weight of 234.66 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenyl)benzaldehyde is sourced from PubChem (CID 50998586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).