2,2,2-trifluoroethyl 2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetate

C18H20F3NO4 — CID 169114001

IUPAC2,2,2-trifluoroethyl 2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetate
SMILESCC1CCC(c2ccc3c(c2)OCC3)N(C(=O)C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C18H20F3NO4/c1-11-2-5-14(13-4-3-12-6-7-25-15(12)8-13)22(9-11)16(23)17(24)26-10-18(19,20)21/h3-4,8,11,14H,2,5-7,9-10H2,1H3
InChIKeyIGABPEBZUCVZEZ-UHFFFAOYSA-N
MW371.36 g/mol
LogP3.03
Rot. Bonds2

About 2,2,2-trifluoroethyl 2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetate

2,2,2-trifluoroethyl 2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetate (PubChem CID 169114001) has the molecular formula C18H20F3NO4 and a molecular weight of 371.36 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetate
PubChem CID169114001
Molecular FormulaC18H20F3NO4
Molecular Weight371.36 g/mol
Exact Mass371.13
IUPAC Name2,2,2-trifluoroethyl 2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetate
SMILESCC1CCC(c2ccc3c(c2)OCC3)N(C(=O)C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C18H20F3NO4/c1-11-2-5-14(13-4-3-12-6-7-25-15(12)8-13)22(9-11)16(23)17(24)26-10-18(19,20)21/h3-4,8,11,14H,2,5-7,9-10H2,1H3
InChIKeyIGABPEBZUCVZEZ-UHFFFAOYSA-N
XLogP3.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetate (CID 169114001) is 2,2,2-trifluoroethyl 2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetate is CC1CCC(c2ccc3c(c2)OCC3)N(C(=O)C(=O)OCC(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetate?
The InChIKey is IGABPEBZUCVZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO4/c1-11-2-5-14(13-4-3-12-6-7-25-15(12)8-13)22(9-11)16(23)17(24)26-10-18(19,20)21/h3-4,8,11,14H,2,5-7,9-10H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetate?
2,2,2-trifluoroethyl 2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetate has a molecular weight of 371.36 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 169114001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).