2-(3-bromo-4-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]ethanone

C22H21BrFNO4 — CID 55856051

IUPAC2-(3-bromo-4-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]ethanone
SMILESO=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C22H21BrFNO4/c23-17-11-14(1-3-18(17)24)12-21(26)25-7-5-15(6-8-25)22(27)16-2-4-19-20(13-16)29-10-9-28-19/h1-4,11,13,15H,5-10,12H2
InChIKeyRMZIDTYKURXXTF-UHFFFAOYSA-N
MW462.32 g/mol
LogP4.02
Rot. Bonds4

About 2-(3-bromo-4-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]ethanone

2-(3-bromo-4-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]ethanone (PubChem CID 55856051) has the molecular formula C22H21BrFNO4 and a molecular weight of 462.32 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]ethanone
PubChem CID55856051
Molecular FormulaC22H21BrFNO4
Molecular Weight462.32 g/mol
Exact Mass461.06
IUPAC Name2-(3-bromo-4-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]ethanone
SMILESO=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C22H21BrFNO4/c23-17-11-14(1-3-18(17)24)12-21(26)25-7-5-15(6-8-25)22(27)16-2-4-19-20(13-16)29-10-9-28-19/h1-4,11,13,15H,5-10,12H2
InChIKeyRMZIDTYKURXXTF-UHFFFAOYSA-N
XLogP4.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.32
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3-bromo-4-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 60523709
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
2-(3-bromo-4-fluorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 111434111
4-chloro-N-[4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-4-oxobutyl]benzamide
CID 25482268
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-methylfuran-2-carbonyl)piperidin-4-yl]methanone
CID 33184078
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one
CID 38206225
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-phenylbutan-1-one
CID 46449744
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110803856
1-[4-[2-(3-bromo-4-fluorophenyl)acetyl]piperazin-1-yl]-2-cyclopentylethanone
CID 55885637
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-methylbutan-1-one
CID 51332148
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-[(4-fluorophenyl)methoxy]benzoyl]piperidin-4-yl]methanone
CID 30797137

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]ethanone (CID 55856051) is 2-(3-bromo-4-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]ethanone is O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)Cc2ccc(F)c(Br)c2)CC1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]ethanone?
The InChIKey is RMZIDTYKURXXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFNO4/c23-17-11-14(1-3-18(17)24)12-21(26)25-7-5-15(6-8-25)22(27)16-2-4-19-20(13-16)29-10-9-28-19/h1-4,11,13,15H,5-10,12H2.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]ethanone?
2-(3-bromo-4-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]ethanone has a molecular weight of 462.32 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 55856051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).