methyl 3-methyl-2-(2,2,2-trifluoroethylamino)but-3-enoate

C8H12F3NO2 — CID 114784634

IUPACmethyl 3-methyl-2-(2,2,2-trifluoroethylamino)but-3-enoate
SMILESC=C(C)C(NCC(F)(F)F)C(=O)OC
InChIInChI=1S/C8H12F3NO2/c1-5(2)6(7(13)14-3)12-4-8(9,10)11/h6,12H,1,4H2,2-3H3
InChIKeyHKQUBGNPRKFRKR-UHFFFAOYSA-N
MW211.18 g/mol
LogP1.26
Rot. Bonds4

About methyl 3-methyl-2-(2,2,2-trifluoroethylamino)but-3-enoate

methyl 3-methyl-2-(2,2,2-trifluoroethylamino)but-3-enoate (PubChem CID 114784634) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is methyl 3-methyl-2-(2,2,2-trifluoroethylamino)but-3-enoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(2,2,2-trifluoroethylamino)but-3-enoate
PubChem CID114784634
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Namemethyl 3-methyl-2-(2,2,2-trifluoroethylamino)but-3-enoate
SMILESC=C(C)C(NCC(F)(F)F)C(=O)OC
InChIInChI=1S/C8H12F3NO2/c1-5(2)6(7(13)14-3)12-4-8(9,10)11/h6,12H,1,4H2,2-3H3
InChIKeyHKQUBGNPRKFRKR-UHFFFAOYSA-N
XLogP1.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(2,2,2-trifluoroethylamino)but-3-enoate?
The IUPAC name of methyl 3-methyl-2-(2,2,2-trifluoroethylamino)but-3-enoate (CID 114784634) is methyl 3-methyl-2-(2,2,2-trifluoroethylamino)but-3-enoate.
What is the SMILES notation for methyl 3-methyl-2-(2,2,2-trifluoroethylamino)but-3-enoate?
The canonical SMILES for methyl 3-methyl-2-(2,2,2-trifluoroethylamino)but-3-enoate is C=C(C)C(NCC(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 3-methyl-2-(2,2,2-trifluoroethylamino)but-3-enoate?
The InChIKey is HKQUBGNPRKFRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-5(2)6(7(13)14-3)12-4-8(9,10)11/h6,12H,1,4H2,2-3H3.
What are the key properties of methyl 3-methyl-2-(2,2,2-trifluoroethylamino)but-3-enoate?
methyl 3-methyl-2-(2,2,2-trifluoroethylamino)but-3-enoate has a molecular weight of 211.18 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(2,2,2-trifluoroethylamino)but-3-enoate is sourced from PubChem (CID 114784634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).