(2S,3S)-4,4,4-trifluoro-2,3-dihydroxy-3-methylbutanoic acid

C5H7F3O4 — CID 124668956

IUPAC(2S,3S)-4,4,4-trifluoro-2,3-dihydroxy-3-methylbutanoic acid
SMILESC[C@](O)([C@H](O)C(=O)O)C(F)(F)F
InChIInChI=1S/C5H7F3O4/c1-4(12,5(6,7)8)2(9)3(10)11/h2,9,12H,1H3,(H,10,11)/t2-,4+/m1/s1
InChIKeyKMWOFMCQAUPKQI-FONMRSAGSA-N
MW188.10 g/mol
LogP-0.25
Rot. Bonds2

About (2S,3S)-4,4,4-trifluoro-2,3-dihydroxy-3-methylbutanoic acid

(2S,3S)-4,4,4-trifluoro-2,3-dihydroxy-3-methylbutanoic acid (PubChem CID 124668956) has the molecular formula C5H7F3O4 and a molecular weight of 188.10 g/mol. Its IUPAC name is (2S,3S)-4,4,4-trifluoro-2,3-dihydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S,3S)-4,4,4-trifluoro-2,3-dihydroxy-3-methylbutanoic acid
PubChem CID124668956
Molecular FormulaC5H7F3O4
Molecular Weight188.10 g/mol
Exact Mass188.03
IUPAC Name(2S,3S)-4,4,4-trifluoro-2,3-dihydroxy-3-methylbutanoic acid
SMILESC[C@](O)([C@H](O)C(=O)O)C(F)(F)F
InChIInChI=1S/C5H7F3O4/c1-4(12,5(6,7)8)2(9)3(10)11/h2,9,12H,1H3,(H,10,11)/t2-,4+/m1/s1
InChIKeyKMWOFMCQAUPKQI-FONMRSAGSA-N
XLogP-0.25
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.10
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

carbonic acid;1,2-difluoropropane-1,2-diol
CID 146624455
4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid
CID 157318706
(2R,3S,4R)-5,5,5-trifluoro-2,3,4-trihydroxy-4-methylpentanal
CID 141384605
2,2,4-trihydroxy-3,3-dimethylpentanedioic acid
CID 142762152
bis(2,3-dihydroxy-2-methylbutanedioic acid);bis(oxovanadium)
CID 5255070
(3S)-2,2-difluoro-3-hydroxybutanedioic acid
CID 130639974
(2S,3R)-2-(1,1-difluoroethyl)-3-hydroxybutanedioic acid
CID 10330351
3,3,4,4,5,5-hexafluoro-2-hydroxypentanoic acid
CID 15312130
(2S)-2,3-dihydroxy-4-methoxy-3-methyl-4-oxobutanoic acid
CID 175112445
(2S,3S)-3-amino-1,1,1-trifluoro-2-methylbutan-2-ol;hydrochloride
CID 87235150
3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoic acid
CID 2736186
carbonic acid;2-methylpropan-2-ol
CID 87955021

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4,4,4-trifluoro-2,3-dihydroxy-3-methylbutanoic acid?
The IUPAC name of (2S,3S)-4,4,4-trifluoro-2,3-dihydroxy-3-methylbutanoic acid (CID 124668956) is (2S,3S)-4,4,4-trifluoro-2,3-dihydroxy-3-methylbutanoic acid.
What is the SMILES notation for (2S,3S)-4,4,4-trifluoro-2,3-dihydroxy-3-methylbutanoic acid?
The canonical SMILES for (2S,3S)-4,4,4-trifluoro-2,3-dihydroxy-3-methylbutanoic acid is C[C@](O)([C@H](O)C(=O)O)C(F)(F)F.
What is the InChIKey of (2S,3S)-4,4,4-trifluoro-2,3-dihydroxy-3-methylbutanoic acid?
The InChIKey is KMWOFMCQAUPKQI-FONMRSAGSA-N. The full InChI is InChI=1S/C5H7F3O4/c1-4(12,5(6,7)8)2(9)3(10)11/h2,9,12H,1H3,(H,10,11)/t2-,4+/m1/s1.
What are the key properties of (2S,3S)-4,4,4-trifluoro-2,3-dihydroxy-3-methylbutanoic acid?
(2S,3S)-4,4,4-trifluoro-2,3-dihydroxy-3-methylbutanoic acid has a molecular weight of 188.10 g/mol, XLogP of -0.25, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4,4,4-trifluoro-2,3-dihydroxy-3-methylbutanoic acid is sourced from PubChem (CID 124668956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).