1-[(3R)-3-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]propan-1-one

C17H18F3NO3 — CID 91476692

IUPAC1-[(3R)-3-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]propan-1-one
SMILESCCC(=O)c1ccc2c(c1)[C@@H](C(=O)C(F)(F)F)C1(CCNCC1)O2
InChIInChI=1S/C17H18F3NO3/c1-2-12(22)10-3-4-13-11(9-10)14(15(23)17(18,19)20)16(24-13)5-7-21-8-6-16/h3-4,9,14,21H,2,5-8H2,1H3/t14-/m0/s1
InChIKeyYROAXFNUUDKRBU-AWEZNQCLSA-N
MW341.33 g/mol
LogP3.01
Rot. Bonds3

About 1-[(3R)-3-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]propan-1-one

1-[(3R)-3-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]propan-1-one (PubChem CID 91476692) has the molecular formula C17H18F3NO3 and a molecular weight of 341.33 g/mol. Its IUPAC name is 1-[(3R)-3-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]propan-1-one
PubChem CID91476692
Molecular FormulaC17H18F3NO3
Molecular Weight341.33 g/mol
Exact Mass341.12
IUPAC Name1-[(3R)-3-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]propan-1-one
SMILESCCC(=O)c1ccc2c(c1)[C@@H](C(=O)C(F)(F)F)C1(CCNCC1)O2
InChIInChI=1S/C17H18F3NO3/c1-2-12(22)10-3-4-13-11(9-10)14(15(23)17(18,19)20)16(24-13)5-7-21-8-6-16/h3-4,9,14,21H,2,5-8H2,1H3/t14-/m0/s1
InChIKeyYROAXFNUUDKRBU-AWEZNQCLSA-N
XLogP3.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]propan-1-one?
The IUPAC name of 1-[(3R)-3-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]propan-1-one (CID 91476692) is 1-[(3R)-3-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]propan-1-one.
What is the SMILES notation for 1-[(3R)-3-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]propan-1-one?
The canonical SMILES for 1-[(3R)-3-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]propan-1-one is CCC(=O)c1ccc2c(c1)[C@@H](C(=O)C(F)(F)F)C1(CCNCC1)O2.
What is the InChIKey of 1-[(3R)-3-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]propan-1-one?
The InChIKey is YROAXFNUUDKRBU-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18F3NO3/c1-2-12(22)10-3-4-13-11(9-10)14(15(23)17(18,19)20)16(24-13)5-7-21-8-6-16/h3-4,9,14,21H,2,5-8H2,1H3/t14-/m0/s1.
What are the key properties of 1-[(3R)-3-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]propan-1-one?
1-[(3R)-3-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]propan-1-one has a molecular weight of 341.33 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]propan-1-one is sourced from PubChem (CID 91476692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).