ethyl 2-[(2,2,3,3-tetrafluoropropylamino)methyl]prop-2-enoate

C9H13F4NO2 — CID 106294404

IUPACethyl 2-[(2,2,3,3-tetrafluoropropylamino)methyl]prop-2-enoate
SMILESC=C(CNCC(F)(F)C(F)F)C(=O)OCC
InChIInChI=1S/C9H13F4NO2/c1-3-16-7(15)6(2)4-14-5-9(12,13)8(10)11/h8,14H,2-5H2,1H3
InChIKeyQMTNYMXAVZBGLY-UHFFFAOYSA-N
MW243.20 g/mol
LogP1.60
Rot. Bonds7

About ethyl 2-[(2,2,3,3-tetrafluoropropylamino)methyl]prop-2-enoate

ethyl 2-[(2,2,3,3-tetrafluoropropylamino)methyl]prop-2-enoate (PubChem CID 106294404) has the molecular formula C9H13F4NO2 and a molecular weight of 243.20 g/mol. Its IUPAC name is ethyl 2-[(2,2,3,3-tetrafluoropropylamino)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(2,2,3,3-tetrafluoropropylamino)methyl]prop-2-enoate
PubChem CID106294404
Molecular FormulaC9H13F4NO2
Molecular Weight243.20 g/mol
Exact Mass243.09
IUPAC Nameethyl 2-[(2,2,3,3-tetrafluoropropylamino)methyl]prop-2-enoate
SMILESC=C(CNCC(F)(F)C(F)F)C(=O)OCC
InChIInChI=1S/C9H13F4NO2/c1-3-16-7(15)6(2)4-14-5-9(12,13)8(10)11/h8,14H,2-5H2,1H3
InChIKeyQMTNYMXAVZBGLY-UHFFFAOYSA-N
XLogP1.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.20
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,2,3,3-tetrafluoropropylamino)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(2,2,3,3-tetrafluoropropylamino)methyl]prop-2-enoate (CID 106294404) is ethyl 2-[(2,2,3,3-tetrafluoropropylamino)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(2,2,3,3-tetrafluoropropylamino)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(2,2,3,3-tetrafluoropropylamino)methyl]prop-2-enoate is C=C(CNCC(F)(F)C(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-[(2,2,3,3-tetrafluoropropylamino)methyl]prop-2-enoate?
The InChIKey is QMTNYMXAVZBGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F4NO2/c1-3-16-7(15)6(2)4-14-5-9(12,13)8(10)11/h8,14H,2-5H2,1H3.
What are the key properties of ethyl 2-[(2,2,3,3-tetrafluoropropylamino)methyl]prop-2-enoate?
ethyl 2-[(2,2,3,3-tetrafluoropropylamino)methyl]prop-2-enoate has a molecular weight of 243.20 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,2,3,3-tetrafluoropropylamino)methyl]prop-2-enoate is sourced from PubChem (CID 106294404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).