4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid

C9H14F3NO3 — CID 107480940

IUPAC4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN(CCO)CC(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-7(4-8(15)16)5-13(2-3-14)6-9(10,11)12/h4,14H,2-3,5-6H2,1H3,(H,15,16)
InChIKeyBOVUCFNFCLTVTL-UHFFFAOYSA-N
MW241.21 g/mol
LogP0.87
Rot. Bonds6

About 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid

4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid (PubChem CID 107480940) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid
PubChem CID107480940
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN(CCO)CC(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-7(4-8(15)16)5-13(2-3-14)6-9(10,11)12/h4,14H,2-3,5-6H2,1H3,(H,15,16)
InChIKeyBOVUCFNFCLTVTL-UHFFFAOYSA-N
XLogP0.87
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid 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 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid (CID 107480940) is 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid is CC(=CC(=O)O)CN(CCO)CC(F)(F)F.
What is the InChIKey of 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid?
The InChIKey is BOVUCFNFCLTVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-7(4-8(15)16)5-13(2-3-14)6-9(10,11)12/h4,14H,2-3,5-6H2,1H3,(H,15,16).
What are the key properties of 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid?
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid has a molecular weight of 241.21 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 107480940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).