ethyl 2-[(2,2,2-trifluoroethoxyamino)methyl]prop-2-enoate

C8H12F3NO3 — CID 103261664

IUPACethyl 2-[(2,2,2-trifluoroethoxyamino)methyl]prop-2-enoate
SMILESC=C(CNOCC(F)(F)F)C(=O)OCC
InChIInChI=1S/C8H12F3NO3/c1-3-14-7(13)6(2)4-12-15-5-8(9,10)11/h12H,2-5H2,1H3
InChIKeyITDXODINERQFAK-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.19
Rot. Bonds6

About ethyl 2-[(2,2,2-trifluoroethoxyamino)methyl]prop-2-enoate

ethyl 2-[(2,2,2-trifluoroethoxyamino)methyl]prop-2-enoate (PubChem CID 103261664) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is ethyl 2-[(2,2,2-trifluoroethoxyamino)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(2,2,2-trifluoroethoxyamino)methyl]prop-2-enoate
PubChem CID103261664
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Nameethyl 2-[(2,2,2-trifluoroethoxyamino)methyl]prop-2-enoate
SMILESC=C(CNOCC(F)(F)F)C(=O)OCC
InChIInChI=1S/C8H12F3NO3/c1-3-14-7(13)6(2)4-12-15-5-8(9,10)11/h12H,2-5H2,1H3
InChIKeyITDXODINERQFAK-UHFFFAOYSA-N
XLogP1.19
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze ethyl 2-[(2,2,2-trifluoroethoxyamino)methyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,2,2-trifluoroethoxyamino)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(2,2,2-trifluoroethoxyamino)methyl]prop-2-enoate (CID 103261664) is ethyl 2-[(2,2,2-trifluoroethoxyamino)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(2,2,2-trifluoroethoxyamino)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(2,2,2-trifluoroethoxyamino)methyl]prop-2-enoate is C=C(CNOCC(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-[(2,2,2-trifluoroethoxyamino)methyl]prop-2-enoate?
The InChIKey is ITDXODINERQFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-3-14-7(13)6(2)4-12-15-5-8(9,10)11/h12H,2-5H2,1H3.
What are the key properties of ethyl 2-[(2,2,2-trifluoroethoxyamino)methyl]prop-2-enoate?
ethyl 2-[(2,2,2-trifluoroethoxyamino)methyl]prop-2-enoate has a molecular weight of 227.18 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,2,2-trifluoroethoxyamino)methyl]prop-2-enoate is sourced from PubChem (CID 103261664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).