3-(3-chloro-4-fluorophenyl)-3-hydroxypropanal

C9H8ClFO2 — CID 114795328

IUPAC3-(3-chloro-4-fluorophenyl)-3-hydroxypropanal
SMILESO=CCC(O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H8ClFO2/c10-7-5-6(1-2-8(7)11)9(13)3-4-12/h1-2,4-5,9,13H,3H2
InChIKeyMLXJBKCTJZPREP-UHFFFAOYSA-N
MW202.61 g/mol
LogP2.10
Rot. Bonds3

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

3-(3-chloro-4-fluorophenyl)-3-hydroxypropanal (PubChem CID 114795328) has the molecular formula C9H8ClFO2 and a molecular weight of 202.61 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-3-hydroxypropanal.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-3-hydroxypropanal
PubChem CID114795328
Molecular FormulaC9H8ClFO2
Molecular Weight202.61 g/mol
Exact Mass202.02
IUPAC Name3-(3-chloro-4-fluorophenyl)-3-hydroxypropanal
SMILESO=CCC(O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H8ClFO2/c10-7-5-6(1-2-8(7)11)9(13)3-4-12/h1-2,4-5,9,13H,3H2
InChIKeyMLXJBKCTJZPREP-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(3-chloro-4-fluorophenyl)but-3-en-1-ol
CID 95011857
(1S)-2-bromo-1-(3-chloro-4-fluorophenyl)ethanol
CID 83001730
(1S)-3-amino-1-(3-chloro-4-fluorophenyl)propan-1-ol
CID 96845808
1-(3-chloro-4-fluorophenyl)-2-(ethylamino)ethanol
CID 81160048
3-(2,4-dichlorophenyl)-3-hydroxypropanal
CID 114795177
1-(3-chloro-4-fluorophenyl)-2-(4-propan-2-ylphenyl)ethanol
CID 63414664
1-(3-chloro-4-fluorophenyl)nonan-1-ol
CID 63414052
3-hydroxy-3-(4-propan-2-ylphenyl)propanal
CID 114795189
(1R)-2-azido-1-(3-chloro-4-fluorophenyl)ethanol
CID 83093429
1-(3-chloro-4-fluorophenyl)-3-thiophen-2-ylpropan-1-ol
CID 63773688
1-(3-chloro-4-fluorophenyl)-2-thiophen-3-ylethanol
CID 63094329
1-(3-chloro-4-fluorophenyl)-2-(6-methylpiperidin-2-yl)ethanol
CID 116685744

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-3-hydroxypropanal?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-3-hydroxypropanal (CID 114795328) is 3-(3-chloro-4-fluorophenyl)-3-hydroxypropanal.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-3-hydroxypropanal?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-3-hydroxypropanal is O=CCC(O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-3-hydroxypropanal?
The InChIKey is MLXJBKCTJZPREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO2/c10-7-5-6(1-2-8(7)11)9(13)3-4-12/h1-2,4-5,9,13H,3H2.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-3-hydroxypropanal?
3-(3-chloro-4-fluorophenyl)-3-hydroxypropanal has a molecular weight of 202.61 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-3-hydroxypropanal is sourced from PubChem (CID 114795328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).