ethyl 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]prop-2-enoate

C9H15F2NO3 — CID 106178242

IUPACethyl 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]prop-2-enoate
SMILESC=C(CNCC(F)(F)CO)C(=O)OCC
InChIInChI=1S/C9H15F2NO3/c1-3-15-8(14)7(2)4-12-5-9(10,11)6-13/h12-13H,2-6H2,1H3
InChIKeyOMHDKRFWQJYUQE-UHFFFAOYSA-N
MW223.22 g/mol
LogP0.32
Rot. Bonds7

About ethyl 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]prop-2-enoate

ethyl 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]prop-2-enoate (PubChem CID 106178242) has the molecular formula C9H15F2NO3 and a molecular weight of 223.22 g/mol. Its IUPAC name is ethyl 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]prop-2-enoate
PubChem CID106178242
Molecular FormulaC9H15F2NO3
Molecular Weight223.22 g/mol
Exact Mass223.10
IUPAC Nameethyl 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]prop-2-enoate
SMILESC=C(CNCC(F)(F)CO)C(=O)OCC
InChIInChI=1S/C9H15F2NO3/c1-3-15-8(14)7(2)4-12-5-9(10,11)6-13/h12-13H,2-6H2,1H3
InChIKeyOMHDKRFWQJYUQE-UHFFFAOYSA-N
XLogP0.32
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 ethyl 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]prop-2-enoate (CID 106178242) is ethyl 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]prop-2-enoate is C=C(CNCC(F)(F)CO)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]prop-2-enoate?
The InChIKey is OMHDKRFWQJYUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO3/c1-3-15-8(14)7(2)4-12-5-9(10,11)6-13/h12-13H,2-6H2,1H3.
What are the key properties of ethyl 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]prop-2-enoate?
ethyl 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]prop-2-enoate has a molecular weight of 223.22 g/mol, XLogP of 0.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]prop-2-enoate is sourced from PubChem (CID 106178242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).