ethyl 3-[4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperazin-1-yl]-2,2-difluoropropanoate

C14H22F4N2O4 — CID 15414512

IUPACethyl 3-[4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperazin-1-yl]-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)CN1CCN(CC(F)(F)C(=O)OCC)CC1
InChIInChI=1S/C14H22F4N2O4/c1-3-23-11(21)13(15,16)9-19-5-7-20(8-6-19)10-14(17,18)12(22)24-4-2/h3-10H2,1-2H3
InChIKeyIJFYBEBRGKITSM-UHFFFAOYSA-N
MW358.33 g/mol
LogP1.00
Rot. Bonds8

About ethyl 3-[4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperazin-1-yl]-2,2-difluoropropanoate

ethyl 3-[4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperazin-1-yl]-2,2-difluoropropanoate (PubChem CID 15414512) has the molecular formula C14H22F4N2O4 and a molecular weight of 358.33 g/mol. Its IUPAC name is ethyl 3-[4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperazin-1-yl]-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl 3-[4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperazin-1-yl]-2,2-difluoropropanoate
PubChem CID15414512
Molecular FormulaC14H22F4N2O4
Molecular Weight358.33 g/mol
Exact Mass358.15
IUPAC Nameethyl 3-[4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperazin-1-yl]-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)CN1CCN(CC(F)(F)C(=O)OCC)CC1
InChIInChI=1S/C14H22F4N2O4/c1-3-23-11(21)13(15,16)9-19-5-7-20(8-6-19)10-14(17,18)12(22)24-4-2/h3-10H2,1-2H3
InChIKeyIJFYBEBRGKITSM-UHFFFAOYSA-N
XLogP1.00
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperazin-1-yl]-2,2-difluoropropanoate?
The IUPAC name of ethyl 3-[4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperazin-1-yl]-2,2-difluoropropanoate (CID 15414512) is ethyl 3-[4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperazin-1-yl]-2,2-difluoropropanoate.
What is the SMILES notation for ethyl 3-[4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperazin-1-yl]-2,2-difluoropropanoate?
The canonical SMILES for ethyl 3-[4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperazin-1-yl]-2,2-difluoropropanoate is CCOC(=O)C(F)(F)CN1CCN(CC(F)(F)C(=O)OCC)CC1.
What is the InChIKey of ethyl 3-[4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperazin-1-yl]-2,2-difluoropropanoate?
The InChIKey is IJFYBEBRGKITSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F4N2O4/c1-3-23-11(21)13(15,16)9-19-5-7-20(8-6-19)10-14(17,18)12(22)24-4-2/h3-10H2,1-2H3.
What are the key properties of ethyl 3-[4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperazin-1-yl]-2,2-difluoropropanoate?
ethyl 3-[4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperazin-1-yl]-2,2-difluoropropanoate has a molecular weight of 358.33 g/mol, XLogP of 1.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperazin-1-yl]-2,2-difluoropropanoate is sourced from PubChem (CID 15414512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).