2-[1-[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]piperidin-4-yl]acetic acid

C17H21F2NO4 — CID 120515457

IUPAC2-[1-[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]piperidin-4-yl]acetic acid
SMILESCCOc1ccccc1C(F)(F)C(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C17H21F2NO4/c1-2-24-14-6-4-3-5-13(14)17(18,19)16(23)20-9-7-12(8-10-20)11-15(21)22/h3-6,12H,2,7-11H2,1H3,(H,21,22)
InChIKeyYDLWUQMTXPVDBD-UHFFFAOYSA-N
MW341.35 g/mol
LogP2.89
Rot. Bonds6

About 2-[1-[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]piperidin-4-yl]acetic acid

2-[1-[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]piperidin-4-yl]acetic acid (PubChem CID 120515457) has the molecular formula C17H21F2NO4 and a molecular weight of 341.35 g/mol. Its IUPAC name is 2-[1-[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]piperidin-4-yl]acetic acid
PubChem CID120515457
Molecular FormulaC17H21F2NO4
Molecular Weight341.35 g/mol
Exact Mass341.14
IUPAC Name2-[1-[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]piperidin-4-yl]acetic acid
SMILESCCOc1ccccc1C(F)(F)C(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C17H21F2NO4/c1-2-24-14-6-4-3-5-13(14)17(18,19)16(23)20-9-7-12(8-10-20)11-15(21)22/h3-6,12H,2,7-11H2,1H3,(H,21,22)
InChIKeyYDLWUQMTXPVDBD-UHFFFAOYSA-N
XLogP2.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]piperidin-4-yl]acetic acid (CID 120515457) is 2-[1-[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]piperidin-4-yl]acetic acid is CCOc1ccccc1C(F)(F)C(=O)N1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]piperidin-4-yl]acetic acid?
The InChIKey is YDLWUQMTXPVDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO4/c1-2-24-14-6-4-3-5-13(14)17(18,19)16(23)20-9-7-12(8-10-20)11-15(21)22/h3-6,12H,2,7-11H2,1H3,(H,21,22).
What are the key properties of 2-[1-[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]piperidin-4-yl]acetic acid?
2-[1-[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]piperidin-4-yl]acetic acid has a molecular weight of 341.35 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 120515457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).