(2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoic acid

C5H7F3O3 — CID 13240669

IUPAC(2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoic acid
SMILESCO[C@@](C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C5H7F3O3/c1-4(11-2,3(9)10)5(6,7)8/h1-2H3,(H,9,10)/t4-/m0/s1
InChIKeyZPYVPGSSQPEXKV-BYPYZUCNSA-N
MW172.10 g/mol
LogP1.04
Rot. Bonds2

About (2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoic acid

(2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoic acid (PubChem CID 13240669) has the molecular formula C5H7F3O3 and a molecular weight of 172.10 g/mol. Its IUPAC name is (2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoic acid
PubChem CID13240669
Molecular FormulaC5H7F3O3
Molecular Weight172.10 g/mol
Exact Mass172.03
IUPAC Name(2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoic acid
SMILESCO[C@@](C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C5H7F3O3/c1-4(11-2,3(9)10)5(6,7)8/h1-2H3,(H,9,10)/t4-/m0/s1
InChIKeyZPYVPGSSQPEXKV-BYPYZUCNSA-N
XLogP1.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.10
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoic acid?
The IUPAC name of (2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoic acid (CID 13240669) is (2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoic acid?
The canonical SMILES for (2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoic acid is CO[C@@](C)(C(=O)O)C(F)(F)F.
What is the InChIKey of (2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoic acid?
The InChIKey is ZPYVPGSSQPEXKV-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H7F3O3/c1-4(11-2,3(9)10)5(6,7)8/h1-2H3,(H,9,10)/t4-/m0/s1.
What are the key properties of (2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoic acid?
(2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoic acid has a molecular weight of 172.10 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoic acid is sourced from PubChem (CID 13240669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).