(2S)-3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid

C4H5F3O3 — CID 7019028

IUPAC(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid
SMILESC[C@](C(=O)O)(C(F)(F)F)O
InChIInChI=1S/C4H5F3O3/c1-3(10,2(8)9)4(5,6)7/h10H,1H3,(H,8,9)/t3-/m0/s1
InChIKeyCTGJACFEVDCYMC-VKHMYHEASA-N
MW158.08 g/mol
LogP0.50
Rot. Bonds1

About (2S)-3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid

(2S)-3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid (PubChem CID 7019028) has the molecular formula C4H5F3O3 and a molecular weight of 158.08 g/mol. Its IUPAC name is (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid
PubChem CID7019028
Molecular FormulaC4H5F3O3
Molecular Weight158.08 g/mol
Exact Mass158.02
IUPAC Name(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid
SMILESC[C@](C(=O)O)(C(F)(F)F)O
InChIInChI=1S/C4H5F3O3/c1-3(10,2(8)9)4(5,6)7/h10H,1H3,(H,8,9)/t3-/m0/s1
InChIKeyCTGJACFEVDCYMC-VKHMYHEASA-N
XLogP0.50
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms10
Complexity152

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.08
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of (2S)-3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid (CID 7019028) is (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for (2S)-3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid is C[C@](C(=O)O)(C(F)(F)F)O.
What is the InChIKey of (2S)-3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid?
The InChIKey is CTGJACFEVDCYMC-VKHMYHEASA-N. The full InChI is InChI=1S/C4H5F3O3/c1-3(10,2(8)9)4(5,6)7/h10H,1H3,(H,8,9)/t3-/m0/s1.
What are the key properties of (2S)-3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid?
(2S)-3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid has a molecular weight of 158.08 g/mol, XLogP of 0.50, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 7019028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).