(E)-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]but-2-enoic acid

C8H13F2NO3 — CID 107480776

IUPAC(E)-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]but-2-enoic acid
SMILESO=C(O)/C=C/CN(CCO)CC(F)F
InChIInChI=1S/C8H13F2NO3/c9-7(10)6-11(4-5-12)3-1-2-8(13)14/h1-2,7,12H,3-6H2,(H,13,14)/b2-1+
InChIKeyJGAJZUPUMXVLCA-OWOJBTEDSA-N
MW209.19 g/mol
LogP0.19
Rot. Bonds7

About (E)-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]but-2-enoic acid

(E)-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]but-2-enoic acid (PubChem CID 107480776) has the molecular formula C8H13F2NO3 and a molecular weight of 209.19 g/mol. Its IUPAC name is (E)-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]but-2-enoic acid
PubChem CID107480776
Molecular FormulaC8H13F2NO3
Molecular Weight209.19 g/mol
Exact Mass209.09
IUPAC Name(E)-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]but-2-enoic acid
SMILESO=C(O)/C=C/CN(CCO)CC(F)F
InChIInChI=1S/C8H13F2NO3/c9-7(10)6-11(4-5-12)3-1-2-8(13)14/h1-2,7,12H,3-6H2,(H,13,14)/b2-1+
InChIKeyJGAJZUPUMXVLCA-OWOJBTEDSA-N
XLogP0.19
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 50.19
H-Bond Donors ≤ 52
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 (E)-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]but-2-enoic acid (CID 107480776) is (E)-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]but-2-enoic acid is O=C(O)/C=C/CN(CCO)CC(F)F.
What is the InChIKey of (E)-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]but-2-enoic acid?
The InChIKey is JGAJZUPUMXVLCA-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H13F2NO3/c9-7(10)6-11(4-5-12)3-1-2-8(13)14/h1-2,7,12H,3-6H2,(H,13,14)/b2-1+.
What are the key properties of (E)-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]but-2-enoic acid?
(E)-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]but-2-enoic acid has a molecular weight of 209.19 g/mol, XLogP of 0.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]but-2-enoic acid is sourced from PubChem (CID 107480776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).