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

C10H16F3NO3 — CID 103864954

IUPACmethyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN(CCO)CC(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-8(9(16)17-2)3-4-14(5-6-15)7-10(11,12)13/h3,15H,4-7H2,1-2H3
InChIKeyPJOKHBXJGUCUSV-UHFFFAOYSA-N
MW255.24 g/mol
LogP0.96
Rot. Bonds6

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

methyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbut-2-enoate (PubChem CID 103864954) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is methyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbut-2-enoate
PubChem CID103864954
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Namemethyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN(CCO)CC(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-8(9(16)17-2)3-4-14(5-6-15)7-10(11,12)13/h3,15H,4-7H2,1-2H3
InChIKeyPJOKHBXJGUCUSV-UHFFFAOYSA-N
XLogP0.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbut-2-enoate (CID 103864954) is methyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbut-2-enoate is COC(=O)C(C)=CCN(CCO)CC(F)(F)F.
What is the InChIKey of methyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbut-2-enoate?
The InChIKey is PJOKHBXJGUCUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-8(9(16)17-2)3-4-14(5-6-15)7-10(11,12)13/h3,15H,4-7H2,1-2H3.
What are the key properties of methyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbut-2-enoate?
methyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbut-2-enoate has a molecular weight of 255.24 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbut-2-enoate is sourced from PubChem (CID 103864954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).