1-[6-[4-(trifluoromethyl)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone

C21H20F3NO3 — CID 126471895

IUPAC1-[6-[4-(trifluoromethyl)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)OCc1cc(-c3ccc(C(F)(F)F)cc3)ccc1O2
InChIInChI=1S/C21H20F3NO3/c1-14(26)25-10-8-20(9-11-25)27-13-17-12-16(4-7-19(17)28-20)15-2-5-18(6-3-15)21(22,23)24/h2-7,12H,8-11,13H2,1H3
InChIKeyUFDLDSAYGRKAKB-UHFFFAOYSA-N
MW391.39 g/mol
LogP4.62
Rot. Bonds1

About 1-[6-[4-(trifluoromethyl)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone

1-[6-[4-(trifluoromethyl)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone (PubChem CID 126471895) has the molecular formula C21H20F3NO3 and a molecular weight of 391.39 g/mol. Its IUPAC name is 1-[6-[4-(trifluoromethyl)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone.

Molecular Properties

Compound Name1-[6-[4-(trifluoromethyl)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone
PubChem CID126471895
Molecular FormulaC21H20F3NO3
Molecular Weight391.39 g/mol
Exact Mass391.14
IUPAC Name1-[6-[4-(trifluoromethyl)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)OCc1cc(-c3ccc(C(F)(F)F)cc3)ccc1O2
InChIInChI=1S/C21H20F3NO3/c1-14(26)25-10-8-20(9-11-25)27-13-17-12-16(4-7-19(17)28-20)15-2-5-18(6-3-15)21(22,23)24/h2-7,12H,8-11,13H2,1H3
InChIKeyUFDLDSAYGRKAKB-UHFFFAOYSA-N
XLogP4.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(trifluoromethyl)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone?
The IUPAC name of 1-[6-[4-(trifluoromethyl)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone (CID 126471895) is 1-[6-[4-(trifluoromethyl)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone.
What is the SMILES notation for 1-[6-[4-(trifluoromethyl)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone?
The canonical SMILES for 1-[6-[4-(trifluoromethyl)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone is CC(=O)N1CCC2(CC1)OCc1cc(-c3ccc(C(F)(F)F)cc3)ccc1O2.
What is the InChIKey of 1-[6-[4-(trifluoromethyl)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone?
The InChIKey is UFDLDSAYGRKAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO3/c1-14(26)25-10-8-20(9-11-25)27-13-17-12-16(4-7-19(17)28-20)15-2-5-18(6-3-15)21(22,23)24/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 1-[6-[4-(trifluoromethyl)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone?
1-[6-[4-(trifluoromethyl)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone has a molecular weight of 391.39 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(trifluoromethyl)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 126471895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).