2-chloro-2-(4-fluorophenyl)-1-(2-methyloxolan-3-yl)ethanone

C13H14ClFO2 — CID 81242724

IUPAC2-chloro-2-(4-fluorophenyl)-1-(2-methyloxolan-3-yl)ethanone
SMILESCC1OCCC1C(=O)C(Cl)c1ccc(F)cc1
InChIInChI=1S/C13H14ClFO2/c1-8-11(6-7-17-8)13(16)12(14)9-2-4-10(15)5-3-9/h2-5,8,11-12H,6-7H2,1H3
InChIKeyZIJRGFBXFLRASK-UHFFFAOYSA-N
MW256.70 g/mol
LogP3.10
Rot. Bonds3

About 2-chloro-2-(4-fluorophenyl)-1-(2-methyloxolan-3-yl)ethanone

2-chloro-2-(4-fluorophenyl)-1-(2-methyloxolan-3-yl)ethanone (PubChem CID 81242724) has the molecular formula C13H14ClFO2 and a molecular weight of 256.70 g/mol. Its IUPAC name is 2-chloro-2-(4-fluorophenyl)-1-(2-methyloxolan-3-yl)ethanone.

Molecular Properties

Compound Name2-chloro-2-(4-fluorophenyl)-1-(2-methyloxolan-3-yl)ethanone
PubChem CID81242724
Molecular FormulaC13H14ClFO2
Molecular Weight256.70 g/mol
Exact Mass256.07
IUPAC Name2-chloro-2-(4-fluorophenyl)-1-(2-methyloxolan-3-yl)ethanone
SMILESCC1OCCC1C(=O)C(Cl)c1ccc(F)cc1
InChIInChI=1S/C13H14ClFO2/c1-8-11(6-7-17-8)13(16)12(14)9-2-4-10(15)5-3-9/h2-5,8,11-12H,6-7H2,1H3
InChIKeyZIJRGFBXFLRASK-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.70
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-2-(4-fluorophenyl)-1-(2-methyloxolan-3-yl)ethanone?
The IUPAC name of 2-chloro-2-(4-fluorophenyl)-1-(2-methyloxolan-3-yl)ethanone (CID 81242724) is 2-chloro-2-(4-fluorophenyl)-1-(2-methyloxolan-3-yl)ethanone.
What is the SMILES notation for 2-chloro-2-(4-fluorophenyl)-1-(2-methyloxolan-3-yl)ethanone?
The canonical SMILES for 2-chloro-2-(4-fluorophenyl)-1-(2-methyloxolan-3-yl)ethanone is CC1OCCC1C(=O)C(Cl)c1ccc(F)cc1.
What is the InChIKey of 2-chloro-2-(4-fluorophenyl)-1-(2-methyloxolan-3-yl)ethanone?
The InChIKey is ZIJRGFBXFLRASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO2/c1-8-11(6-7-17-8)13(16)12(14)9-2-4-10(15)5-3-9/h2-5,8,11-12H,6-7H2,1H3.
What are the key properties of 2-chloro-2-(4-fluorophenyl)-1-(2-methyloxolan-3-yl)ethanone?
2-chloro-2-(4-fluorophenyl)-1-(2-methyloxolan-3-yl)ethanone has a molecular weight of 256.70 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(4-fluorophenyl)-1-(2-methyloxolan-3-yl)ethanone is sourced from PubChem (CID 81242724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).