ethyl (2S,3S)-4,4,4-trifluoro-2,3-dihydroxybutanoate

C6H9F3O4 — CID 132966638

IUPACethyl (2S,3S)-4,4,4-trifluoro-2,3-dihydroxybutanoate
SMILESCCOC(=O)[C@@H](O)[C@H](O)C(F)(F)F
InChIInChI=1S/C6H9F3O4/c1-2-13-5(12)3(10)4(11)6(7,8)9/h3-4,10-11H,2H2,1H3/t3-,4-/m0/s1
InChIKeyYRLLGPYBFIPCEJ-IMJSIDKUSA-N
MW202.13 g/mol
LogP-0.17
Rot. Bonds3

About ethyl (2S,3S)-4,4,4-trifluoro-2,3-dihydroxybutanoate

ethyl (2S,3S)-4,4,4-trifluoro-2,3-dihydroxybutanoate (PubChem CID 132966638) has the molecular formula C6H9F3O4 and a molecular weight of 202.13 g/mol. Its IUPAC name is ethyl (2S,3S)-4,4,4-trifluoro-2,3-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-4,4,4-trifluoro-2,3-dihydroxybutanoate
PubChem CID132966638
Molecular FormulaC6H9F3O4
Molecular Weight202.13 g/mol
Exact Mass202.05
IUPAC Nameethyl (2S,3S)-4,4,4-trifluoro-2,3-dihydroxybutanoate
SMILESCCOC(=O)[C@@H](O)[C@H](O)C(F)(F)F
InChIInChI=1S/C6H9F3O4/c1-2-13-5(12)3(10)4(11)6(7,8)9/h3-4,10-11H,2H2,1H3/t3-,4-/m0/s1
InChIKeyYRLLGPYBFIPCEJ-IMJSIDKUSA-N
XLogP-0.17
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.13
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4,4,4-trifluoro-3-hydroxybutanoate
CID 136210
Ethyl (R)-(+)-4,4,4-trifluoro-3-hydroxybutyrate
CID 1810277
bis(2,2,2-trifluoroethyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 24867806
2-Hydroxy-3-methoxybutanoic acid
CID 222292
Ethyl 4,4-difluoro-3-hydroxybutanoate
CID 14383477
Ethyl 2,2-difluoro-3-hydroxybutanoate
CID 21239151
Methyl 4,4,4-trifluoro-2-hydroxybutanoate
CID 21600538
Methyl 4,4-difluoro-2-hydroxybutanoate
CID 165630363
(2R,3R)-2,3-Dihydroxy-4-oxo-4-[(propan-2-yl)oxy]butanoic acid
CID 15151925
4-Ethoxy-2,3-dihydroxy-4-oxobutanoic acid
CID 102448
(S)-Ethyl 3-Hydroxy-4,4,4-Trifluorobutyrate
CID 1810276
Isopropyl 4,4,4-trifluoro-3-hydroxybutyrate
CID 10313549

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-4,4,4-trifluoro-2,3-dihydroxybutanoate?
The IUPAC name of ethyl (2S,3S)-4,4,4-trifluoro-2,3-dihydroxybutanoate (CID 132966638) is ethyl (2S,3S)-4,4,4-trifluoro-2,3-dihydroxybutanoate.
What is the SMILES notation for ethyl (2S,3S)-4,4,4-trifluoro-2,3-dihydroxybutanoate?
The canonical SMILES for ethyl (2S,3S)-4,4,4-trifluoro-2,3-dihydroxybutanoate is CCOC(=O)[C@@H](O)[C@H](O)C(F)(F)F.
What is the InChIKey of ethyl (2S,3S)-4,4,4-trifluoro-2,3-dihydroxybutanoate?
The InChIKey is YRLLGPYBFIPCEJ-IMJSIDKUSA-N. The full InChI is InChI=1S/C6H9F3O4/c1-2-13-5(12)3(10)4(11)6(7,8)9/h3-4,10-11H,2H2,1H3/t3-,4-/m0/s1.
What are the key properties of ethyl (2S,3S)-4,4,4-trifluoro-2,3-dihydroxybutanoate?
ethyl (2S,3S)-4,4,4-trifluoro-2,3-dihydroxybutanoate has a molecular weight of 202.13 g/mol, XLogP of -0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-4,4,4-trifluoro-2,3-dihydroxybutanoate is sourced from PubChem (CID 132966638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).