2-(2-fluoro-4-methoxyphenyl)-2-oxoacetaldehyde;hydrate

C9H9FO4 — CID 2783263

IUPAC2-(2-fluoro-4-methoxyphenyl)-2-oxoacetaldehyde;hydrate
SMILESCOc1ccc(C(=O)C=O)c(F)c1.O
InChIInChI=1S/C9H7FO3.H2O/c1-13-6-2-3-7(8(10)4-6)9(12)5-11;/h2-5H,1H3;1H2
InChIKeyYWKBZNQMWTWAMI-UHFFFAOYSA-N
MW200.17 g/mol
LogP0.39
Rot. Bonds3

About 2-(2-fluoro-4-methoxyphenyl)-2-oxoacetaldehyde;hydrate

2-(2-fluoro-4-methoxyphenyl)-2-oxoacetaldehyde;hydrate (PubChem CID 2783263) has the molecular formula C9H9FO4 and a molecular weight of 200.17 g/mol. Its IUPAC name is 2-(2-fluoro-4-methoxyphenyl)-2-oxoacetaldehyde;hydrate.

Molecular Properties

Compound Name2-(2-fluoro-4-methoxyphenyl)-2-oxoacetaldehyde;hydrate
PubChem CID2783263
Molecular FormulaC9H9FO4
Molecular Weight200.17 g/mol
Exact Mass200.05
IUPAC Name2-(2-fluoro-4-methoxyphenyl)-2-oxoacetaldehyde;hydrate
SMILESCOc1ccc(C(=O)C=O)c(F)c1.O
InChIInChI=1S/C9H7FO3.H2O/c1-13-6-2-3-7(8(10)4-6)9(12)5-11;/h2-5H,1H3;1H2
InChIKeyYWKBZNQMWTWAMI-UHFFFAOYSA-N
XLogP0.39
TPSA74.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.17
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methanone
CID 22475212
(2,6-difluoro-4-methoxyphenyl)-(2-fluoro-4-methoxyphenyl)methanone
CID 102882225
(4-chlorophenyl)-(2-fluoro-4-methoxyphenyl)methanone
CID 22475222
(2-fluoro-4-methoxyphenyl)-(4-methylphenyl)methanone
CID 43561161
(3,4-difluorophenyl)-(2-fluoro-4-methoxyphenyl)methanone
CID 43561111
(2-fluoro-4-methoxyphenyl)-(4-methylsulfanylphenyl)methanone
CID 79215178
N,N-dimethylformamide;2-fluoro-4-methoxybenzoyl chloride
CID 174542772
(4-ethoxyphenyl)-(2-fluoro-4-methoxyphenyl)methanone
CID 43561120
(2-fluoro-4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methanone
CID 22314037
2-fluoro-N,4-dimethoxybenzamide
CID 103606176
(2-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methanone
CID 43561172
(E)-1-(2-fluoro-4-methoxyphenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 78787194

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-methoxyphenyl)-2-oxoacetaldehyde;hydrate?
The IUPAC name of 2-(2-fluoro-4-methoxyphenyl)-2-oxoacetaldehyde;hydrate (CID 2783263) is 2-(2-fluoro-4-methoxyphenyl)-2-oxoacetaldehyde;hydrate.
What is the SMILES notation for 2-(2-fluoro-4-methoxyphenyl)-2-oxoacetaldehyde;hydrate?
The canonical SMILES for 2-(2-fluoro-4-methoxyphenyl)-2-oxoacetaldehyde;hydrate is COc1ccc(C(=O)C=O)c(F)c1.O.
What is the InChIKey of 2-(2-fluoro-4-methoxyphenyl)-2-oxoacetaldehyde;hydrate?
The InChIKey is YWKBZNQMWTWAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FO3.H2O/c1-13-6-2-3-7(8(10)4-6)9(12)5-11;/h2-5H,1H3;1H2.
What are the key properties of 2-(2-fluoro-4-methoxyphenyl)-2-oxoacetaldehyde;hydrate?
2-(2-fluoro-4-methoxyphenyl)-2-oxoacetaldehyde;hydrate has a molecular weight of 200.17 g/mol, XLogP of 0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-methoxyphenyl)-2-oxoacetaldehyde;hydrate is sourced from PubChem (CID 2783263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).