2-chloro-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(4-fluorophenyl)ethanone

C16H12ClFO3 — CID 81239408

IUPAC2-chloro-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(4-fluorophenyl)ethanone
SMILESO=C(c1cccc2c1OCCO2)C(Cl)c1ccc(F)cc1
InChIInChI=1S/C16H12ClFO3/c17-14(10-4-6-11(18)7-5-10)15(19)12-2-1-3-13-16(12)21-9-8-20-13/h1-7,14H,8-9H2
InChIKeyALXKMFLMLHJIHH-UHFFFAOYSA-N
MW306.72 g/mol
LogP3.76
Rot. Bonds3

About 2-chloro-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(4-fluorophenyl)ethanone

2-chloro-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(4-fluorophenyl)ethanone (PubChem CID 81239408) has the molecular formula C16H12ClFO3 and a molecular weight of 306.72 g/mol. Its IUPAC name is 2-chloro-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(4-fluorophenyl)ethanone
PubChem CID81239408
Molecular FormulaC16H12ClFO3
Molecular Weight306.72 g/mol
Exact Mass306.05
IUPAC Name2-chloro-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(4-fluorophenyl)ethanone
SMILESO=C(c1cccc2c1OCCO2)C(Cl)c1ccc(F)cc1
InChIInChI=1S/C16H12ClFO3/c17-14(10-4-6-11(18)7-5-10)15(19)12-2-1-3-13-16(12)21-9-8-20-13/h1-7,14H,8-9H2
InChIKeyALXKMFLMLHJIHH-UHFFFAOYSA-N
XLogP3.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.72
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(4-fluorophenyl)ethanone?
The IUPAC name of 2-chloro-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(4-fluorophenyl)ethanone (CID 81239408) is 2-chloro-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-chloro-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-chloro-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(4-fluorophenyl)ethanone is O=C(c1cccc2c1OCCO2)C(Cl)c1ccc(F)cc1.
What is the InChIKey of 2-chloro-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(4-fluorophenyl)ethanone?
The InChIKey is ALXKMFLMLHJIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFO3/c17-14(10-4-6-11(18)7-5-10)15(19)12-2-1-3-13-16(12)21-9-8-20-13/h1-7,14H,8-9H2.
What are the key properties of 2-chloro-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(4-fluorophenyl)ethanone?
2-chloro-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(4-fluorophenyl)ethanone has a molecular weight of 306.72 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 81239408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).