2-oxo-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetaldehyde

C15H14F3NO3 — CID 139296092

IUPAC2-oxo-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetaldehyde
SMILESO=CC(=O)N1CCC2(CC1)COc1cc(C(F)(F)F)ccc12
InChIInChI=1S/C15H14F3NO3/c16-15(17,18)10-1-2-11-12(7-10)22-9-14(11)3-5-19(6-4-14)13(21)8-20/h1-2,7-8H,3-6,9H2
InChIKeyOCFJLSCRHBMQHS-UHFFFAOYSA-N
MW313.27 g/mol
LogP2.16
Rot. Bonds1

About 2-oxo-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetaldehyde

2-oxo-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetaldehyde (PubChem CID 139296092) has the molecular formula C15H14F3NO3 and a molecular weight of 313.27 g/mol. Its IUPAC name is 2-oxo-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetaldehyde.

Molecular Properties

Compound Name2-oxo-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetaldehyde
PubChem CID139296092
Molecular FormulaC15H14F3NO3
Molecular Weight313.27 g/mol
Exact Mass313.09
IUPAC Name2-oxo-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetaldehyde
SMILESO=CC(=O)N1CCC2(CC1)COc1cc(C(F)(F)F)ccc12
InChIInChI=1S/C15H14F3NO3/c16-15(17,18)10-1-2-11-12(7-10)22-9-14(11)3-5-19(6-4-14)13(21)8-20/h1-2,7-8H,3-6,9H2
InChIKeyOCFJLSCRHBMQHS-UHFFFAOYSA-N
XLogP2.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-oxo-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetaldehyde?
The IUPAC name of 2-oxo-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetaldehyde (CID 139296092) is 2-oxo-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetaldehyde.
What is the SMILES notation for 2-oxo-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetaldehyde?
The canonical SMILES for 2-oxo-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetaldehyde is O=CC(=O)N1CCC2(CC1)COc1cc(C(F)(F)F)ccc12.
What is the InChIKey of 2-oxo-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetaldehyde?
The InChIKey is OCFJLSCRHBMQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO3/c16-15(17,18)10-1-2-11-12(7-10)22-9-14(11)3-5-19(6-4-14)13(21)8-20/h1-2,7-8H,3-6,9H2.
What are the key properties of 2-oxo-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetaldehyde?
2-oxo-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetaldehyde has a molecular weight of 313.27 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetaldehyde is sourced from PubChem (CID 139296092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).