2-methyl-3-(2,2,2-trifluoroethoxyamino)propanoic acid

C6H10F3NO3 — CID 82722618

IUPAC2-methyl-3-(2,2,2-trifluoroethoxyamino)propanoic acid
SMILESCC(CNOCC(F)(F)F)C(=O)O
InChIInChI=1S/C6H10F3NO3/c1-4(5(11)12)2-10-13-3-6(7,8)9/h4,10H,2-3H2,1H3,(H,11,12)
InChIKeyKKUGRAKHOWDDQW-UHFFFAOYSA-N
MW201.14 g/mol
LogP0.79
Rot. Bonds5

About 2-methyl-3-(2,2,2-trifluoroethoxyamino)propanoic acid

2-methyl-3-(2,2,2-trifluoroethoxyamino)propanoic acid (PubChem CID 82722618) has the molecular formula C6H10F3NO3 and a molecular weight of 201.14 g/mol. Its IUPAC name is 2-methyl-3-(2,2,2-trifluoroethoxyamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(2,2,2-trifluoroethoxyamino)propanoic acid
PubChem CID82722618
Molecular FormulaC6H10F3NO3
Molecular Weight201.14 g/mol
Exact Mass201.06
IUPAC Name2-methyl-3-(2,2,2-trifluoroethoxyamino)propanoic acid
SMILESCC(CNOCC(F)(F)F)C(=O)O
InChIInChI=1S/C6H10F3NO3/c1-4(5(11)12)2-10-13-3-6(7,8)9/h4,10H,2-3H2,1H3,(H,11,12)
InChIKeyKKUGRAKHOWDDQW-UHFFFAOYSA-N
XLogP0.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.14
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2,2,2-trifluoroethoxyamino)propanoic acid?
The IUPAC name of 2-methyl-3-(2,2,2-trifluoroethoxyamino)propanoic acid (CID 82722618) is 2-methyl-3-(2,2,2-trifluoroethoxyamino)propanoic acid.
What is the SMILES notation for 2-methyl-3-(2,2,2-trifluoroethoxyamino)propanoic acid?
The canonical SMILES for 2-methyl-3-(2,2,2-trifluoroethoxyamino)propanoic acid is CC(CNOCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-3-(2,2,2-trifluoroethoxyamino)propanoic acid?
The InChIKey is KKUGRAKHOWDDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO3/c1-4(5(11)12)2-10-13-3-6(7,8)9/h4,10H,2-3H2,1H3,(H,11,12).
What are the key properties of 2-methyl-3-(2,2,2-trifluoroethoxyamino)propanoic acid?
2-methyl-3-(2,2,2-trifluoroethoxyamino)propanoic acid has a molecular weight of 201.14 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2,2,2-trifluoroethoxyamino)propanoic acid is sourced from PubChem (CID 82722618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).