2-Hydroxy-4-methyl-4-phenyl-2-trifluoromethylpentanal (HCID 17989092)

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Basic information

Standard SMILES: CC(C)(CC(O)(C=O)C(F)(F)F)c1ccccc1
InChIKey: RAKMLKGWTWJRGH-UHFFFAOYSA-N
Molecular formula: C13H15F3O2
Average molar mass: 260.25 g/mol

Names & identifiers

Preferred name: 2-Hydroxy-4-methyl-4-phenyl-2-trifluoromethylpentanal
IUPAC: 2-hydroxy-4-methyl-4-phenyl-2-(trifluoromethyl)pentanal

Names & synonyms

2-hydroxy-4-methyl-4-phenyl-2-trifluoromethylpentanalSCHEMBL35331932-hydroxy-4-methyl-4-phenyl-2-(trifluoromethyl)pentanal2-hydroxy-4-methyl-4-phenyl-2-(trifluoromethyl)-pentanal

Database identifiers

PubChem CID: 17989092

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 18
Formal charge: 0
Complexity: 293

Related reactions

27 records

New reaction record

HRID 102793As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 318166As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 675550As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 685074As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 807650As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 1116075As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1214458As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1443170As reactantuspto-grants-2010_02

Compound notes

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