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

C9H14F3NO2 — CID 77075063

IUPACmethyl 2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoate
SMILESCOC(=O)C(C)=CCN(C)CC(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-7(8(14)15-3)4-5-13(2)6-9(10,11)12/h4H,5-6H2,1-3H3
InChIKeyAWSBTDXKUOBKFA-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.60
Rot. Bonds4

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

methyl 2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoate (PubChem CID 77075063) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is methyl 2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoate
PubChem CID77075063
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Namemethyl 2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoate
SMILESCOC(=O)C(C)=CCN(C)CC(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-7(8(14)15-3)4-5-13(2)6-9(10,11)12/h4H,5-6H2,1-3H3
InChIKeyAWSBTDXKUOBKFA-UHFFFAOYSA-N
XLogP1.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.60
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-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoate?
The IUPAC name of methyl 2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoate (CID 77075063) is methyl 2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoate is COC(=O)C(C)=CCN(C)CC(F)(F)F.
What is the InChIKey of methyl 2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoate?
The InChIKey is AWSBTDXKUOBKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-7(8(14)15-3)4-5-13(2)6-9(10,11)12/h4H,5-6H2,1-3H3.
What are the key properties of methyl 2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoate?
methyl 2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoate has a molecular weight of 225.21 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoate is sourced from PubChem (CID 77075063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).