3-(5-fluoro-2-methylphenyl)-2-hydroxy-2-methylpropanal

C11H13FO2 — CID 105372913

IUPAC3-(5-fluoro-2-methylphenyl)-2-hydroxy-2-methylpropanal
SMILESCc1ccc(F)cc1CC(C)(O)C=O
InChIInChI=1S/C11H13FO2/c1-8-3-4-10(12)5-9(8)6-11(2,14)7-13/h3-5,7,14H,6H2,1-2H3
InChIKeyBKYMNFLZGXQVJV-UHFFFAOYSA-N
MW196.22 g/mol
LogP1.63
Rot. Bonds3

About 3-(5-fluoro-2-methylphenyl)-2-hydroxy-2-methylpropanal

3-(5-fluoro-2-methylphenyl)-2-hydroxy-2-methylpropanal (PubChem CID 105372913) has the molecular formula C11H13FO2 and a molecular weight of 196.22 g/mol. Its IUPAC name is 3-(5-fluoro-2-methylphenyl)-2-hydroxy-2-methylpropanal.

Molecular Properties

Compound Name3-(5-fluoro-2-methylphenyl)-2-hydroxy-2-methylpropanal
PubChem CID105372913
Molecular FormulaC11H13FO2
Molecular Weight196.22 g/mol
Exact Mass196.09
IUPAC Name3-(5-fluoro-2-methylphenyl)-2-hydroxy-2-methylpropanal
SMILESCc1ccc(F)cc1CC(C)(O)C=O
InChIInChI=1S/C11H13FO2/c1-8-3-4-10(12)5-9(8)6-11(2,14)7-13/h3-5,7,14H,6H2,1-2H3
InChIKeyBKYMNFLZGXQVJV-UHFFFAOYSA-N
XLogP1.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 51.63
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

1-amino-3-(5-fluoro-2-methylphenyl)-2-methylpropan-2-ol
CID 105372977
2-[(5-fluoro-2-methylphenyl)methyl]-2-methylpropane-1,3-diol
CID 105376091
1-(ethylamino)-3-(5-fluoro-2-methylphenyl)-2-methylpropan-2-ol
CID 105375921
1-(5-fluoro-2-methylphenyl)-2-methyl-3-(propylamino)propan-2-ol
CID 105375922
3-(5-chloro-2-fluorophenyl)-2-hydroxy-2-methylpropanal
CID 103047679
3-(5-fluoro-2-methylphenyl)-1,1-dimethoxy-2-methylpropan-2-ol
CID 105372912
2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbutanoic acid
CID 105372510
1-(5-fluoro-2-methylphenyl)-N,2-dimethylpropan-2-amine
CID 83698852
3-(5-fluoro-2-methylphenyl)propanal
CID 64522520
2-[(5-fluoro-2-methylphenyl)methyl]-2,3-dimethylbutan-1-ol
CID 105375980
1-chloro-1,1-difluoro-3-(5-fluoro-2-methylphenyl)propan-2-one
CID 105373359
4-(5-fluoro-2-methylphenyl)-N,3,3-trimethylbutan-1-amine
CID 105376290

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methylphenyl)-2-hydroxy-2-methylpropanal?
The IUPAC name of 3-(5-fluoro-2-methylphenyl)-2-hydroxy-2-methylpropanal (CID 105372913) is 3-(5-fluoro-2-methylphenyl)-2-hydroxy-2-methylpropanal.
What is the SMILES notation for 3-(5-fluoro-2-methylphenyl)-2-hydroxy-2-methylpropanal?
The canonical SMILES for 3-(5-fluoro-2-methylphenyl)-2-hydroxy-2-methylpropanal is Cc1ccc(F)cc1CC(C)(O)C=O.
What is the InChIKey of 3-(5-fluoro-2-methylphenyl)-2-hydroxy-2-methylpropanal?
The InChIKey is BKYMNFLZGXQVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2/c1-8-3-4-10(12)5-9(8)6-11(2,14)7-13/h3-5,7,14H,6H2,1-2H3.
What are the key properties of 3-(5-fluoro-2-methylphenyl)-2-hydroxy-2-methylpropanal?
3-(5-fluoro-2-methylphenyl)-2-hydroxy-2-methylpropanal has a molecular weight of 196.22 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methylphenyl)-2-hydroxy-2-methylpropanal is sourced from PubChem (CID 105372913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).