2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate

C6H6Cl3F3O3 — CID 163274286

IUPAC2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate
SMILESO=C(C[C@@H](O)C(F)(F)F)OCC(Cl)(Cl)Cl
InChIInChI=1S/C6H6Cl3F3O3/c7-5(8,9)2-15-4(14)1-3(13)6(10,11)12/h3,13H,1-2H2/t3-/m1/s1
InChIKeyZUNREDJMCQCLHK-GSVOUGTGSA-N
MW289.46 g/mol
LogP2.21
Rot. Bonds3

About 2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate

2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate (PubChem CID 163274286) has the molecular formula C6H6Cl3F3O3 and a molecular weight of 289.46 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate
PubChem CID163274286
Molecular FormulaC6H6Cl3F3O3
Molecular Weight289.46 g/mol
Exact Mass287.93
IUPAC Name2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate
SMILESO=C(C[C@@H](O)C(F)(F)F)OCC(Cl)(Cl)Cl
InChIInChI=1S/C6H6Cl3F3O3/c7-5(8,9)2-15-4(14)1-3(13)6(10,11)12/h3,13H,1-2H2/t3-/m1/s1
InChIKeyZUNREDJMCQCLHK-GSVOUGTGSA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dichloromethyl 4,4,4-trifluoro-3-hydroxybutanoate
CID 175225755
2,2,2-trichloroethyl 3,3-dibromopropanoate
CID 57308906
2-(2-ethoxyethoxy)ethyl 4,4,4-trifluoro-3-hydroxybutanoate
CID 22481559
1-(1-ethoxyethoxy)ethyl 4,4,4-trifluoro-3-hydroxybutanoate
CID 87974815
2,2,2-trichloroethyl 4-methylpentanoate
CID 527273
2-hydroxy-3-oxo-3-(2,2,2-trichloroethoxy)propanoic acid
CID 88841041
2,2,2-trichloroethyl 2-[(2R)-oxiran-2-yl]acetate
CID 14642567
1-O-(2-methylpropyl) 4-O-(2,2,2-trichloroethyl) butanedioate
CID 91701519
2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate
CID 15364996
ethyl (3S)-4,4-difluoro-3-hydroxypentanoate
CID 122595250
2,2,2-trichloroethyl 4,4-dimethylpentanoate
CID 58459608
2,2,2-trichloroethyl (2S)-2-aminopropanoate
CID 10900160

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate?
The IUPAC name of 2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate (CID 163274286) is 2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate.
What is the SMILES notation for 2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate?
The canonical SMILES for 2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate is O=C(C[C@@H](O)C(F)(F)F)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate?
The InChIKey is ZUNREDJMCQCLHK-GSVOUGTGSA-N. The full InChI is InChI=1S/C6H6Cl3F3O3/c7-5(8,9)2-15-4(14)1-3(13)6(10,11)12/h3,13H,1-2H2/t3-/m1/s1.
What are the key properties of 2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate?
2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate has a molecular weight of 289.46 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate is sourced from PubChem (CID 163274286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).