(2S)-4,4,4-trifluoro-2-hydroxy-2-methylbutanoic acid

C5H7F3O3 — CID 15487562

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

About (2S)-4,4,4-trifluoro-2-hydroxy-2-methylbutanoic acid

(2S)-4,4,4-trifluoro-2-hydroxy-2-methylbutanoic acid (PubChem CID 15487562) has the molecular formula C5H7F3O3 and a molecular weight of 172.10 g/mol. Its IUPAC name is (2S)-4,4,4-trifluoro-2-hydroxy-2-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-4,4,4-trifluoro-2-hydroxy-2-methylbutanoic acid
PubChem CID15487562
Molecular FormulaC5H7F3O3
Molecular Weight172.10 g/mol
Exact Mass172.03
IUPAC Name(2S)-4,4,4-trifluoro-2-hydroxy-2-methylbutanoic acid
SMILESC[C@](O)(CC(F)(F)F)C(=O)O
InChIInChI=1S/C5H7F3O3/c1-4(11,3(9)10)2-5(6,7)8/h11H,2H2,1H3,(H,9,10)/t4-/m0/s1
InChIKeyKTCYYOZQCRIAAF-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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Related Compounds

(+-)-2-Hydroxy-2-methylbutyric acid
CID 95433
3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid
CID 2775125
(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid
CID 2760712
(2S)-3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid
CID 7019028
2-Hydroxy-2-(trifluoromethyl)butyric acid
CID 2775113
3,3-Difluoro-1-hydroxycyclobutane-1-carboxylic acid
CID 67132432
4,4,4-Trifluoro-2-hydroxy-2-methylbutanoic acid
CID 87600781
2-Hydroxy-3-methyl-2-(trifluoromethyl)butanoic acid
CID 91926696
4,4-Difluoro-2-hydroxy-2-methylbutanoic acid
CID 129994633
Sodium 3,3-difluoro-2-hydroxy-2-methylpropanoate
CID 154853241
(2S)-2-hydroxy-2-methylbutanoic acid
CID 816786
(2S)-2-hydroxy-2-(trifluoromethyl)butanoic acid
CID 7019024

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4,4-trifluoro-2-hydroxy-2-methylbutanoic acid?
The IUPAC name of (2S)-4,4,4-trifluoro-2-hydroxy-2-methylbutanoic acid (CID 15487562) is (2S)-4,4,4-trifluoro-2-hydroxy-2-methylbutanoic acid.
What is the SMILES notation for (2S)-4,4,4-trifluoro-2-hydroxy-2-methylbutanoic acid?
The canonical SMILES for (2S)-4,4,4-trifluoro-2-hydroxy-2-methylbutanoic acid is C[C@](O)(CC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-4,4,4-trifluoro-2-hydroxy-2-methylbutanoic acid?
The InChIKey is KTCYYOZQCRIAAF-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H7F3O3/c1-4(11,3(9)10)2-5(6,7)8/h11H,2H2,1H3,(H,9,10)/t4-/m0/s1.
What are the key properties of (2S)-4,4,4-trifluoro-2-hydroxy-2-methylbutanoic acid?
(2S)-4,4,4-trifluoro-2-hydroxy-2-methylbutanoic 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)-4,4,4-trifluoro-2-hydroxy-2-methylbutanoic acid is sourced from PubChem (CID 15487562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).