ethyl (2R,3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate

C7H11F3O3 — CID 7154340

IUPACethyl (2R,3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate
SMILESCCOC(=O)[C@H](C)[C@H](O)C(F)(F)F
InChIInChI=1S/C7H11F3O3/c1-3-13-6(12)4(2)5(11)7(8,9)10/h4-5,11H,3H2,1-2H3/t4-,5+/m1/s1
InChIKeyMFRIOKNLYRUYHP-UHNVWZDZSA-N
MW200.16 g/mol
LogP1.11
Rot. Bonds3

About ethyl (2R,3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate

ethyl (2R,3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate (PubChem CID 7154340) has the molecular formula C7H11F3O3 and a molecular weight of 200.16 g/mol. Its IUPAC name is ethyl (2R,3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate
PubChem CID7154340
Molecular FormulaC7H11F3O3
Molecular Weight200.16 g/mol
Exact Mass200.07
IUPAC Nameethyl (2R,3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate
SMILESCCOC(=O)[C@H](C)[C@H](O)C(F)(F)F
InChIInChI=1S/C7H11F3O3/c1-3-13-6(12)4(2)5(11)7(8,9)10/h4-5,11H,3H2,1-2H3/t4-,5+/m1/s1
InChIKeyMFRIOKNLYRUYHP-UHNVWZDZSA-N
XLogP1.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.16
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl 2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]propanedioate
CID 129383390
ethyl (2R,3S)-2-amino-4,4,4-trifluoro-3-hydroxybutanoate
CID 118989031
ethyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 642623
diethyl (2S,3S)-2-hydroxy-3-methylbutanedioate
CID 2192559
diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate
CID 2192560
ethyl (2S,3S)-3-hydroxy-2-methylpentanoate
CID 11051949
ethyl (2R,3S)-3-hydroxy-2-methyl-4-oxopentanoate
CID 58991559
ethyl 3-hydroxy-2,4-dimethylpentanoate
CID 13235184
ethyl (2R,3S)-3-hydroxy-2,4-dimethylpentanoate
CID 10965025
ethyl 2,3-dimethylpentanoate
CID 55255239
diethyl 2-ethyl-3-methylbutanedioate
CID 19419903
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate?
The IUPAC name of ethyl (2R,3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate (CID 7154340) is ethyl (2R,3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate.
What is the SMILES notation for ethyl (2R,3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate?
The canonical SMILES for ethyl (2R,3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate is CCOC(=O)[C@H](C)[C@H](O)C(F)(F)F.
What is the InChIKey of ethyl (2R,3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate?
The InChIKey is MFRIOKNLYRUYHP-UHNVWZDZSA-N. The full InChI is InChI=1S/C7H11F3O3/c1-3-13-6(12)4(2)5(11)7(8,9)10/h4-5,11H,3H2,1-2H3/t4-,5+/m1/s1.
What are the key properties of ethyl (2R,3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate?
ethyl (2R,3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate has a molecular weight of 200.16 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate is sourced from PubChem (CID 7154340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).