ethyl 3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoate

C10H13F6NO2 — CID 90037296

IUPACethyl 3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoate
SMILESCCOC(=O)C=C(C)NCC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H13F6NO2/c1-3-19-8(18)4-6(2)17-5-7(9(11,12)13)10(14,15)16/h4,7,17H,3,5H2,1-2H3
InChIKeyKGYWAZZISFPXPQ-UHFFFAOYSA-N
MW293.21 g/mol
LogP2.78
Rot. Bonds5

About ethyl 3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoate

ethyl 3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoate (PubChem CID 90037296) has the molecular formula C10H13F6NO2 and a molecular weight of 293.21 g/mol. Its IUPAC name is ethyl 3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl 3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoate
PubChem CID90037296
Molecular FormulaC10H13F6NO2
Molecular Weight293.21 g/mol
Exact Mass293.09
IUPAC Nameethyl 3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoate
SMILESCCOC(=O)C=C(C)NCC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H13F6NO2/c1-3-19-8(18)4-6(2)17-5-7(9(11,12)13)10(14,15)16/h4,7,17H,3,5H2,1-2H3
InChIKeyKGYWAZZISFPXPQ-UHFFFAOYSA-N
XLogP2.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.21
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoate?
The IUPAC name of ethyl 3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoate (CID 90037296) is ethyl 3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoate.
What is the SMILES notation for ethyl 3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoate?
The canonical SMILES for ethyl 3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoate is CCOC(=O)C=C(C)NCC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl 3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoate?
The InChIKey is KGYWAZZISFPXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F6NO2/c1-3-19-8(18)4-6(2)17-5-7(9(11,12)13)10(14,15)16/h4,7,17H,3,5H2,1-2H3.
What are the key properties of ethyl 3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoate?
ethyl 3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoate has a molecular weight of 293.21 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoate is sourced from PubChem (CID 90037296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).