2-[(2,2,2-trifluoroethoxyamino)methyl]prop-2-enoic acid

C6H8F3NO3 — CID 103261652

IUPAC2-[(2,2,2-trifluoroethoxyamino)methyl]prop-2-enoic acid
SMILESC=C(CNOCC(F)(F)F)C(=O)O
InChIInChI=1S/C6H8F3NO3/c1-4(5(11)12)2-10-13-3-6(7,8)9/h10H,1-3H2,(H,11,12)
InChIKeyGLPDMMRRHDXQOM-UHFFFAOYSA-N
MW199.13 g/mol
LogP0.71
Rot. Bonds5

About 2-[(2,2,2-trifluoroethoxyamino)methyl]prop-2-enoic acid

2-[(2,2,2-trifluoroethoxyamino)methyl]prop-2-enoic acid (PubChem CID 103261652) has the molecular formula C6H8F3NO3 and a molecular weight of 199.13 g/mol. Its IUPAC name is 2-[(2,2,2-trifluoroethoxyamino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2,2,2-trifluoroethoxyamino)methyl]prop-2-enoic acid
PubChem CID103261652
Molecular FormulaC6H8F3NO3
Molecular Weight199.13 g/mol
Exact Mass199.05
IUPAC Name2-[(2,2,2-trifluoroethoxyamino)methyl]prop-2-enoic acid
SMILESC=C(CNOCC(F)(F)F)C(=O)O
InChIInChI=1S/C6H8F3NO3/c1-4(5(11)12)2-10-13-3-6(7,8)9/h10H,1-3H2,(H,11,12)
InChIKeyGLPDMMRRHDXQOM-UHFFFAOYSA-N
XLogP0.71
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.13
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(Aminomethyl)prop-2-enoic acid, trifluoroacetic acid
CID 155978318
2-(trifluoromethoxy)-3H-1,2-oxazole-4-carboxylic acid
CID 141337505
2-Methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid
CID 103261616
2,2-Difluoro-3-{[(2-methylprop-2-en-1-yl)oxy]amino}propanoic acid
CID 165742418
2-[(Methoxyamino)methyl]prop-2-enoic acid
CID 103254326
2-[(Ethoxyamino)methyl]prop-2-enoic acid
CID 103254516
2-[(2-Methylpropoxyamino)methyl]prop-2-enoic acid
CID 103261595
2-[(Hydroxyamino)methyl]prop-2-enoic acid
CID 103282697

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2,2-trifluoroethoxyamino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(2,2,2-trifluoroethoxyamino)methyl]prop-2-enoic acid (CID 103261652) is 2-[(2,2,2-trifluoroethoxyamino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2,2,2-trifluoroethoxyamino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(2,2,2-trifluoroethoxyamino)methyl]prop-2-enoic acid is C=C(CNOCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-[(2,2,2-trifluoroethoxyamino)methyl]prop-2-enoic acid?
The InChIKey is GLPDMMRRHDXQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO3/c1-4(5(11)12)2-10-13-3-6(7,8)9/h10H,1-3H2,(H,11,12).
What are the key properties of 2-[(2,2,2-trifluoroethoxyamino)methyl]prop-2-enoic acid?
2-[(2,2,2-trifluoroethoxyamino)methyl]prop-2-enoic acid has a molecular weight of 199.13 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2,2-trifluoroethoxyamino)methyl]prop-2-enoic acid is sourced from PubChem (CID 103261652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).