1'-[3-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one

C20H16F3NO3 — CID 72719178

IUPAC1'-[3-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESO=C1OC2(CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)c2ccccc21
InChIInChI=1S/C20H16F3NO3/c21-20(22,23)14-5-3-4-13(12-14)17(25)24-10-8-19(9-11-24)16-7-2-1-6-15(16)18(26)27-19/h1-7,12H,8-11H2
InChIKeyFSAACZKJNAZZOG-UHFFFAOYSA-N
MW375.35 g/mol
LogP4.01
Rot. Bonds1

About 1'-[3-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one

1'-[3-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 72719178) has the molecular formula C20H16F3NO3 and a molecular weight of 375.35 g/mol. Its IUPAC name is 1'-[3-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name1'-[3-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID72719178
Molecular FormulaC20H16F3NO3
Molecular Weight375.35 g/mol
Exact Mass375.11
IUPAC Name1'-[3-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESO=C1OC2(CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)c2ccccc21
InChIInChI=1S/C20H16F3NO3/c21-20(22,23)14-5-3-4-13(12-14)17(25)24-10-8-19(9-11-24)16-7-2-1-6-15(16)18(26)27-19/h1-7,12H,8-11H2
InChIKeyFSAACZKJNAZZOG-UHFFFAOYSA-N
XLogP4.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-[3-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 1'-[3-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one (CID 72719178) is 1'-[3-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 1'-[3-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 1'-[3-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one is O=C1OC2(CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)c2ccccc21.
What is the InChIKey of 1'-[3-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is FSAACZKJNAZZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO3/c21-20(22,23)14-5-3-4-13(12-14)17(25)24-10-8-19(9-11-24)16-7-2-1-6-15(16)18(26)27-19/h1-7,12H,8-11H2.
What are the key properties of 1'-[3-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
1'-[3-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 375.35 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 72719178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).