2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]prop-2-enoic acid

C8H13F2NO3 — CID 107480848

IUPAC2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]prop-2-enoic acid
SMILESC=C(CN(CCO)CC(F)F)C(=O)O
InChIInChI=1S/C8H13F2NO3/c1-6(8(13)14)4-11(2-3-12)5-7(9)10/h7,12H,1-5H2,(H,13,14)
InChIKeyQNRAPZBAQGTUML-UHFFFAOYSA-N
MW209.19 g/mol
LogP0.19
Rot. Bonds7

About 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]prop-2-enoic acid

2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]prop-2-enoic acid (PubChem CID 107480848) has the molecular formula C8H13F2NO3 and a molecular weight of 209.19 g/mol. Its IUPAC name is 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]prop-2-enoic acid
PubChem CID107480848
Molecular FormulaC8H13F2NO3
Molecular Weight209.19 g/mol
Exact Mass209.09
IUPAC Name2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]prop-2-enoic acid
SMILESC=C(CN(CCO)CC(F)F)C(=O)O
InChIInChI=1S/C8H13F2NO3/c1-6(8(13)14)4-11(2-3-12)5-7(9)10/h7,12H,1-5H2,(H,13,14)
InChIKeyQNRAPZBAQGTUML-UHFFFAOYSA-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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Related Compounds

2-[[Bis(2-hydroxyethyl)amino]methyl]prop-2-enoic acid
CID 20303694
2-[[Methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-enoic acid
CID 64113990
2-[[3-Fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]prop-2-enoic acid
CID 172623932
2-[N-(2-hydroxyethyl)-N-methylaminomethyl]-propenoic acid
CID 53685135
2-[[Ethyl(2-hydroxyethyl)amino]methyl]prop-2-enoic acid
CID 53940062
2-[[Ethyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-enoic acid
CID 64114225
2-[[Propyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-enoic acid
CID 64114853
2-[[Propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]prop-2-enoic acid
CID 64114855
2-[[Methyl(3,3,3-trifluoropropyl)amino]methyl]prop-2-enoic acid
CID 65536684
2-[[(3,3,3-Trifluoro-2-hydroxypropyl)amino]methyl]prop-2-enoic acid
CID 105647981
2-[[(3,3-Difluoro-2-hydroxypropyl)amino]methyl]prop-2-enoic acid
CID 105648094
2-[[(2,2-Difluoro-3-hydroxypropyl)amino]methyl]prop-2-enoic acid
CID 106178218

Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]prop-2-enoic acid (CID 107480848) is 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]prop-2-enoic acid is C=C(CN(CCO)CC(F)F)C(=O)O.
What is the InChIKey of 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]prop-2-enoic acid?
The InChIKey is QNRAPZBAQGTUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO3/c1-6(8(13)14)4-11(2-3-12)5-7(9)10/h7,12H,1-5H2,(H,13,14).
What are the key properties of 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]prop-2-enoic acid?
2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]prop-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 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 107480848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).