2-(4-fluorophenyl)-2-oxoacetaldehyde;hydrate

C8H7FO3 — CID 2737470

IUPAC2-(4-fluorophenyl)-2-oxoacetaldehyde;hydrate
SMILESO.O=CC(=O)c1ccc(F)cc1
InChIInChI=1S/C8H5FO2.H2O/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-5H;1H2
InChIKeyJZJXSEZCPBRRLU-UHFFFAOYSA-N
MW170.14 g/mol
LogP0.38
Rot. Bonds2

About 2-(4-fluorophenyl)-2-oxoacetaldehyde;hydrate

2-(4-fluorophenyl)-2-oxoacetaldehyde;hydrate (PubChem CID 2737470) has the molecular formula C8H7FO3 and a molecular weight of 170.14 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-oxoacetaldehyde;hydrate.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-oxoacetaldehyde;hydrate
PubChem CID2737470
Molecular FormulaC8H7FO3
Molecular Weight170.14 g/mol
Exact Mass170.04
IUPAC Name2-(4-fluorophenyl)-2-oxoacetaldehyde;hydrate
SMILESO.O=CC(=O)c1ccc(F)cc1
InChIInChI=1S/C8H5FO2.H2O/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-5H;1H2
InChIKeyJZJXSEZCPBRRLU-UHFFFAOYSA-N
XLogP0.38
TPSA65.64 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.14
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-oxoacetaldehyde;hydrate?
The IUPAC name of 2-(4-fluorophenyl)-2-oxoacetaldehyde;hydrate (CID 2737470) is 2-(4-fluorophenyl)-2-oxoacetaldehyde;hydrate.
What is the SMILES notation for 2-(4-fluorophenyl)-2-oxoacetaldehyde;hydrate?
The canonical SMILES for 2-(4-fluorophenyl)-2-oxoacetaldehyde;hydrate is O.O=CC(=O)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-2-oxoacetaldehyde;hydrate?
The InChIKey is JZJXSEZCPBRRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5FO2.H2O/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-5H;1H2.
What are the key properties of 2-(4-fluorophenyl)-2-oxoacetaldehyde;hydrate?
2-(4-fluorophenyl)-2-oxoacetaldehyde;hydrate has a molecular weight of 170.14 g/mol, XLogP of 0.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-oxoacetaldehyde;hydrate is sourced from PubChem (CID 2737470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).