ethyl 3-[benzyl(methyl)amino]-2,2-difluoropropanoate

C13H17F2NO2 — CID 71202447

IUPACethyl 3-[benzyl(methyl)amino]-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)CN(C)Cc1ccccc1
InChIInChI=1S/C13H17F2NO2/c1-3-18-12(17)13(14,15)10-16(2)9-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3
InChIKeyDRLYNMGAJHGLOW-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.32
Rot. Bonds6

About ethyl 3-[benzyl(methyl)amino]-2,2-difluoropropanoate

ethyl 3-[benzyl(methyl)amino]-2,2-difluoropropanoate (PubChem CID 71202447) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is ethyl 3-[benzyl(methyl)amino]-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl(methyl)amino]-2,2-difluoropropanoate
PubChem CID71202447
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Nameethyl 3-[benzyl(methyl)amino]-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)CN(C)Cc1ccccc1
InChIInChI=1S/C13H17F2NO2/c1-3-18-12(17)13(14,15)10-16(2)9-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3
InChIKeyDRLYNMGAJHGLOW-UHFFFAOYSA-N
XLogP2.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl(methyl)amino]-2,2-difluoropropanoate?
The IUPAC name of ethyl 3-[benzyl(methyl)amino]-2,2-difluoropropanoate (CID 71202447) is ethyl 3-[benzyl(methyl)amino]-2,2-difluoropropanoate.
What is the SMILES notation for ethyl 3-[benzyl(methyl)amino]-2,2-difluoropropanoate?
The canonical SMILES for ethyl 3-[benzyl(methyl)amino]-2,2-difluoropropanoate is CCOC(=O)C(F)(F)CN(C)Cc1ccccc1.
What is the InChIKey of ethyl 3-[benzyl(methyl)amino]-2,2-difluoropropanoate?
The InChIKey is DRLYNMGAJHGLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-3-18-12(17)13(14,15)10-16(2)9-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3.
What are the key properties of ethyl 3-[benzyl(methyl)amino]-2,2-difluoropropanoate?
ethyl 3-[benzyl(methyl)amino]-2,2-difluoropropanoate has a molecular weight of 257.28 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl(methyl)amino]-2,2-difluoropropanoate is sourced from PubChem (CID 71202447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).