ethyl (E)-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoate

C9H13F4NO2 — CID 106291391

IUPACethyl (E)-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoate
SMILESCCOC(=O)/C=C/CNCC(F)(F)C(F)F
InChIInChI=1S/C9H13F4NO2/c1-2-16-7(15)4-3-5-14-6-9(12,13)8(10)11/h3-4,8,14H,2,5-6H2,1H3/b4-3+
InChIKeyFMGLXXQFCCNZCU-ONEGZZNKSA-N
MW243.20 g/mol
LogP1.60
Rot. Bonds7

About ethyl (E)-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoate

ethyl (E)-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoate (PubChem CID 106291391) has the molecular formula C9H13F4NO2 and a molecular weight of 243.20 g/mol. Its IUPAC name is ethyl (E)-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoate
PubChem CID106291391
Molecular FormulaC9H13F4NO2
Molecular Weight243.20 g/mol
Exact Mass243.09
IUPAC Nameethyl (E)-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoate
SMILESCCOC(=O)/C=C/CNCC(F)(F)C(F)F
InChIInChI=1S/C9H13F4NO2/c1-2-16-7(15)4-3-5-14-6-9(12,13)8(10)11/h3-4,8,14H,2,5-6H2,1H3/b4-3+
InChIKeyFMGLXXQFCCNZCU-ONEGZZNKSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (E)-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoate?
The IUPAC name of ethyl (E)-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoate (CID 106291391) is ethyl (E)-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoate is CCOC(=O)/C=C/CNCC(F)(F)C(F)F.
What is the InChIKey of ethyl (E)-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoate?
The InChIKey is FMGLXXQFCCNZCU-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H13F4NO2/c1-2-16-7(15)4-3-5-14-6-9(12,13)8(10)11/h3-4,8,14H,2,5-6H2,1H3/b4-3+.
What are the key properties of ethyl (E)-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoate?
ethyl (E)-4-(2,2,3,3-tetrafluoropropylamino)but-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 (E)-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoate is sourced from PubChem (CID 106291391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).