3-(4-chloro-3-fluorophenyl)propanal

C9H8ClFO — CID 53434328

IUPAC3-(4-chloro-3-fluorophenyl)propanal
SMILESO=CCCc1ccc(Cl)c(F)c1
InChIInChI=1S/C9H8ClFO/c10-8-4-3-7(2-1-5-12)6-9(8)11/h3-6H,1-2H2
InChIKeyFQMVLUIOYSDHKA-UHFFFAOYSA-N
MW186.61 g/mol
LogP2.61
Rot. Bonds3

About 3-(4-chloro-3-fluorophenyl)propanal

3-(4-chloro-3-fluorophenyl)propanal (PubChem CID 53434328) has the molecular formula C9H8ClFO and a molecular weight of 186.61 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)propanal.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)propanal
PubChem CID53434328
Molecular FormulaC9H8ClFO
Molecular Weight186.61 g/mol
Exact Mass186.02
IUPAC Name3-(4-chloro-3-fluorophenyl)propanal
SMILESO=CCCc1ccc(Cl)c(F)c1
InChIInChI=1S/C9H8ClFO/c10-8-4-3-7(2-1-5-12)6-9(8)11/h3-6H,1-2H2
InChIKeyFQMVLUIOYSDHKA-UHFFFAOYSA-N
XLogP2.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.61
LogP ≤ 52.61
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-(4-chloro-3-fluorophenyl)propanal?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)propanal (CID 53434328) is 3-(4-chloro-3-fluorophenyl)propanal.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)propanal?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)propanal is O=CCCc1ccc(Cl)c(F)c1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)propanal?
The InChIKey is FQMVLUIOYSDHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO/c10-8-4-3-7(2-1-5-12)6-9(8)11/h3-6H,1-2H2.
What are the key properties of 3-(4-chloro-3-fluorophenyl)propanal?
3-(4-chloro-3-fluorophenyl)propanal has a molecular weight of 186.61 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)propanal is sourced from PubChem (CID 53434328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).