(2S)-2-hydroxy-2-(trifluoromethyl)butanoic acid

C5H7F3O3 — CID 7019024

IUPAC(2S)-2-hydroxy-2-(trifluoromethyl)butanoic acid
SMILESCC[C@](O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C5H7F3O3/c1-2-4(11,3(9)10)5(6,7)8/h11H,2H2,1H3,(H,9,10)/t4-/m0/s1
InChIKeyHPUAIGRGCRIKGO-BYPYZUCNSA-N
MW172.10 g/mol
LogP0.77
Rot. Bonds2

About (2S)-2-hydroxy-2-(trifluoromethyl)butanoic acid

(2S)-2-hydroxy-2-(trifluoromethyl)butanoic acid (PubChem CID 7019024) has the molecular formula C5H7F3O3 and a molecular weight of 172.10 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-(trifluoromethyl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-(trifluoromethyl)butanoic acid
PubChem CID7019024
Molecular FormulaC5H7F3O3
Molecular Weight172.10 g/mol
Exact Mass172.03
IUPAC Name(2S)-2-hydroxy-2-(trifluoromethyl)butanoic acid
SMILESCC[C@](O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C5H7F3O3/c1-2-4(11,3(9)10)5(6,7)8/h11H,2H2,1H3,(H,9,10)/t4-/m0/s1
InChIKeyHPUAIGRGCRIKGO-BYPYZUCNSA-N
XLogP0.77
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.10
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-(trifluoromethyl)butanoic acid?
The IUPAC name of (2S)-2-hydroxy-2-(trifluoromethyl)butanoic acid (CID 7019024) is (2S)-2-hydroxy-2-(trifluoromethyl)butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-2-(trifluoromethyl)butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-2-(trifluoromethyl)butanoic acid is CC[C@](O)(C(=O)O)C(F)(F)F.
What is the InChIKey of (2S)-2-hydroxy-2-(trifluoromethyl)butanoic acid?
The InChIKey is HPUAIGRGCRIKGO-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H7F3O3/c1-2-4(11,3(9)10)5(6,7)8/h11H,2H2,1H3,(H,9,10)/t4-/m0/s1.
What are the key properties of (2S)-2-hydroxy-2-(trifluoromethyl)butanoic acid?
(2S)-2-hydroxy-2-(trifluoromethyl)butanoic acid has a molecular weight of 172.10 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-(trifluoromethyl)butanoic acid is sourced from PubChem (CID 7019024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).