methyl 2-ethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoate

C12H20F3NO2 — CID 77101661

IUPACmethyl 2-ethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoate
SMILESCCC(=CCN(CC(F)(F)F)C(C)C)C(=O)OC
InChIInChI=1S/C12H20F3NO2/c1-5-10(11(17)18-4)6-7-16(9(2)3)8-12(13,14)15/h6,9H,5,7-8H2,1-4H3
InChIKeyQDUWMNFLGRKFGC-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.77
Rot. Bonds6

About methyl 2-ethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoate

methyl 2-ethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoate (PubChem CID 77101661) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is methyl 2-ethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoate
PubChem CID77101661
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Namemethyl 2-ethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoate
SMILESCCC(=CCN(CC(F)(F)F)C(C)C)C(=O)OC
InChIInChI=1S/C12H20F3NO2/c1-5-10(11(17)18-4)6-7-16(9(2)3)8-12(13,14)15/h6,9H,5,7-8H2,1-4H3
InChIKeyQDUWMNFLGRKFGC-UHFFFAOYSA-N
XLogP2.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.77
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 2-ethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoate (CID 77101661) is methyl 2-ethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoate is CCC(=CCN(CC(F)(F)F)C(C)C)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoate?
The InChIKey is QDUWMNFLGRKFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-5-10(11(17)18-4)6-7-16(9(2)3)8-12(13,14)15/h6,9H,5,7-8H2,1-4H3.
What are the key properties of methyl 2-ethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoate?
methyl 2-ethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoate has a molecular weight of 267.29 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoate is sourced from PubChem (CID 77101661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).