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

C6H8F3NO3 — CID 106523378

IUPAC3,3,3-trifluoro-2-[formyl(methyl)amino]-2-methylpropanoic acid
SMILESCN(C=O)C(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C6H8F3NO3/c1-5(4(12)13,6(7,8)9)10(2)3-11/h3H,1-2H3,(H,12,13)
InChIKeyASPLHWBQVROGHU-UHFFFAOYSA-N
MW199.13 g/mol
LogP0.48
Rot. Bonds3

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

3,3,3-trifluoro-2-[formyl(methyl)amino]-2-methylpropanoic acid (PubChem CID 106523378) has the molecular formula C6H8F3NO3 and a molecular weight of 199.13 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[formyl(methyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[formyl(methyl)amino]-2-methylpropanoic acid
PubChem CID106523378
Molecular FormulaC6H8F3NO3
Molecular Weight199.13 g/mol
Exact Mass199.05
IUPAC Name3,3,3-trifluoro-2-[formyl(methyl)amino]-2-methylpropanoic acid
SMILESCN(C=O)C(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C6H8F3NO3/c1-5(4(12)13,6(7,8)9)10(2)3-11/h3H,1-2H3,(H,12,13)
InChIKeyASPLHWBQVROGHU-UHFFFAOYSA-N
XLogP0.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.13
LogP ≤ 50.48
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 3,3,3-trifluoro-2-[formyl(methyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[formyl(methyl)amino]-2-methylpropanoic acid (CID 106523378) is 3,3,3-trifluoro-2-[formyl(methyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[formyl(methyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[formyl(methyl)amino]-2-methylpropanoic acid is CN(C=O)C(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[formyl(methyl)amino]-2-methylpropanoic acid?
The InChIKey is ASPLHWBQVROGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO3/c1-5(4(12)13,6(7,8)9)10(2)3-11/h3H,1-2H3,(H,12,13).
What are the key properties of 3,3,3-trifluoro-2-[formyl(methyl)amino]-2-methylpropanoic acid?
3,3,3-trifluoro-2-[formyl(methyl)amino]-2-methylpropanoic acid has a molecular weight of 199.13 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[formyl(methyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 106523378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).