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

C8H12F3NO2 — CID 79896870

IUPACmethyl 3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoate
SMILESCCN(C=CC(=O)OC)CC(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-3-12(6-8(9,10)11)5-4-7(13)14-2/h4-5H,3,6H2,1-2H3
InChIKeyYFDIROBOVKPKSI-UHFFFAOYSA-N
MW211.18 g/mol
LogP1.56
Rot. Bonds4

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

methyl 3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoate (PubChem CID 79896870) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is methyl 3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoate
PubChem CID79896870
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Namemethyl 3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoate
SMILESCCN(C=CC(=O)OC)CC(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-3-12(6-8(9,10)11)5-4-7(13)14-2/h4-5H,3,6H2,1-2H3
InChIKeyYFDIROBOVKPKSI-UHFFFAOYSA-N
XLogP1.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.56
H-Bond Donors ≤ 50
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 methyl 3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoate?
The IUPAC name of methyl 3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoate (CID 79896870) is methyl 3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoate.
What is the SMILES notation for methyl 3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoate?
The canonical SMILES for methyl 3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoate is CCN(C=CC(=O)OC)CC(F)(F)F.
What is the InChIKey of methyl 3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoate?
The InChIKey is YFDIROBOVKPKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-3-12(6-8(9,10)11)5-4-7(13)14-2/h4-5H,3,6H2,1-2H3.
What are the key properties of methyl 3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoate?
methyl 3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoate has a molecular weight of 211.18 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoate is sourced from PubChem (CID 79896870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).