ethyl 3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate

C9H17F2NO3 — CID 2758500

IUPACethyl 3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)C(OCC)N(C)C
InChIInChI=1S/C9H17F2NO3/c1-5-14-7(12(3)4)9(10,11)8(13)15-6-2/h7H,5-6H2,1-4H3
InChIKeyWQKRWROIDBGNCS-UHFFFAOYSA-N
MW225.23 g/mol
LogP1.11
Rot. Bonds6

About ethyl 3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate

ethyl 3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate (PubChem CID 2758500) has the molecular formula C9H17F2NO3 and a molecular weight of 225.23 g/mol. Its IUPAC name is ethyl 3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl 3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate
PubChem CID2758500
Molecular FormulaC9H17F2NO3
Molecular Weight225.23 g/mol
Exact Mass225.12
IUPAC Nameethyl 3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)C(OCC)N(C)C
InChIInChI=1S/C9H17F2NO3/c1-5-14-7(12(3)4)9(10,11)8(13)15-6-2/h7H,5-6H2,1-4H3
InChIKeyWQKRWROIDBGNCS-UHFFFAOYSA-N
XLogP1.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.23
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate?
The IUPAC name of ethyl 3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate (CID 2758500) is ethyl 3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate.
What is the SMILES notation for ethyl 3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate?
The canonical SMILES for ethyl 3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate is CCOC(=O)C(F)(F)C(OCC)N(C)C.
What is the InChIKey of ethyl 3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate?
The InChIKey is WQKRWROIDBGNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NO3/c1-5-14-7(12(3)4)9(10,11)8(13)15-6-2/h7H,5-6H2,1-4H3.
What are the key properties of ethyl 3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate?
ethyl 3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate has a molecular weight of 225.23 g/mol, XLogP of 1.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate is sourced from PubChem (CID 2758500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).