3-(2-chloro-3-fluoro-4-hydroxyphenyl)propanal

C9H8ClFO2 — CID 88734115

IUPAC3-(2-chloro-3-fluoro-4-hydroxyphenyl)propanal
SMILESO=CCCc1ccc(O)c(F)c1Cl
InChIInChI=1S/C9H8ClFO2/c10-8-6(2-1-5-12)3-4-7(13)9(8)11/h3-5,13H,1-2H2
InChIKeyICBNRDCOMTXUJD-UHFFFAOYSA-N
MW202.61 g/mol
LogP2.32
Rot. Bonds3

About 3-(2-chloro-3-fluoro-4-hydroxyphenyl)propanal

3-(2-chloro-3-fluoro-4-hydroxyphenyl)propanal (PubChem CID 88734115) has the molecular formula C9H8ClFO2 and a molecular weight of 202.61 g/mol. Its IUPAC name is 3-(2-chloro-3-fluoro-4-hydroxyphenyl)propanal.

Molecular Properties

Compound Name3-(2-chloro-3-fluoro-4-hydroxyphenyl)propanal
PubChem CID88734115
Molecular FormulaC9H8ClFO2
Molecular Weight202.61 g/mol
Exact Mass202.02
IUPAC Name3-(2-chloro-3-fluoro-4-hydroxyphenyl)propanal
SMILESO=CCCc1ccc(O)c(F)c1Cl
InChIInChI=1S/C9H8ClFO2/c10-8-6(2-1-5-12)3-4-7(13)9(8)11/h3-5,13H,1-2H2
InChIKeyICBNRDCOMTXUJD-UHFFFAOYSA-N
XLogP2.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.61
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-3-fluoro-4-hydroxyphenyl)propanal?
The IUPAC name of 3-(2-chloro-3-fluoro-4-hydroxyphenyl)propanal (CID 88734115) is 3-(2-chloro-3-fluoro-4-hydroxyphenyl)propanal.
What is the SMILES notation for 3-(2-chloro-3-fluoro-4-hydroxyphenyl)propanal?
The canonical SMILES for 3-(2-chloro-3-fluoro-4-hydroxyphenyl)propanal is O=CCCc1ccc(O)c(F)c1Cl.
What is the InChIKey of 3-(2-chloro-3-fluoro-4-hydroxyphenyl)propanal?
The InChIKey is ICBNRDCOMTXUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO2/c10-8-6(2-1-5-12)3-4-7(13)9(8)11/h3-5,13H,1-2H2.
What are the key properties of 3-(2-chloro-3-fluoro-4-hydroxyphenyl)propanal?
3-(2-chloro-3-fluoro-4-hydroxyphenyl)propanal has a molecular weight of 202.61 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-fluoro-4-hydroxyphenyl)propanal is sourced from PubChem (CID 88734115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).