(2S)-3,3,3-trifluoro-2-[[formyl(methyl)amino]methyl]propanoic acid

C6H8F3NO3 — CID 92843720

IUPAC(2S)-3,3,3-trifluoro-2-[[formyl(methyl)amino]methyl]propanoic acid
SMILESCN(C=O)C[C@@H](C(=O)O)C(F)(F)F
InChIInChI=1S/C6H8F3NO3/c1-10(3-11)2-4(5(12)13)6(7,8)9/h3-4H,2H2,1H3,(H,12,13)/t4-/m0/s1
InChIKeyWTUAFIXYDMFHQY-BYPYZUCNSA-N
MW199.13 g/mol
LogP0.34
Rot. Bonds4

About (2S)-3,3,3-trifluoro-2-[[formyl(methyl)amino]methyl]propanoic acid

(2S)-3,3,3-trifluoro-2-[[formyl(methyl)amino]methyl]propanoic acid (PubChem CID 92843720) has the molecular formula C6H8F3NO3 and a molecular weight of 199.13 g/mol. Its IUPAC name is (2S)-3,3,3-trifluoro-2-[[formyl(methyl)amino]methyl]propanoic acid.

Molecular Properties

Compound Name(2S)-3,3,3-trifluoro-2-[[formyl(methyl)amino]methyl]propanoic acid
PubChem CID92843720
Molecular FormulaC6H8F3NO3
Molecular Weight199.13 g/mol
Exact Mass199.05
IUPAC Name(2S)-3,3,3-trifluoro-2-[[formyl(methyl)amino]methyl]propanoic acid
SMILESCN(C=O)C[C@@H](C(=O)O)C(F)(F)F
InChIInChI=1S/C6H8F3NO3/c1-10(3-11)2-4(5(12)13)6(7,8)9/h3-4H,2H2,1H3,(H,12,13)/t4-/m0/s1
InChIKeyWTUAFIXYDMFHQY-BYPYZUCNSA-N
XLogP0.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.13
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3,3-trifluoro-2-[[formyl(methyl)amino]methyl]propanoic acid?
The IUPAC name of (2S)-3,3,3-trifluoro-2-[[formyl(methyl)amino]methyl]propanoic acid (CID 92843720) is (2S)-3,3,3-trifluoro-2-[[formyl(methyl)amino]methyl]propanoic acid.
What is the SMILES notation for (2S)-3,3,3-trifluoro-2-[[formyl(methyl)amino]methyl]propanoic acid?
The canonical SMILES for (2S)-3,3,3-trifluoro-2-[[formyl(methyl)amino]methyl]propanoic acid is CN(C=O)C[C@@H](C(=O)O)C(F)(F)F.
What is the InChIKey of (2S)-3,3,3-trifluoro-2-[[formyl(methyl)amino]methyl]propanoic acid?
The InChIKey is WTUAFIXYDMFHQY-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H8F3NO3/c1-10(3-11)2-4(5(12)13)6(7,8)9/h3-4H,2H2,1H3,(H,12,13)/t4-/m0/s1.
What are the key properties of (2S)-3,3,3-trifluoro-2-[[formyl(methyl)amino]methyl]propanoic acid?
(2S)-3,3,3-trifluoro-2-[[formyl(methyl)amino]methyl]propanoic acid has a molecular weight of 199.13 g/mol, XLogP of 0.34, 4 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-[[formyl(methyl)amino]methyl]propanoic acid is sourced from PubChem (CID 92843720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).