4-chloro-2-ethyl-2-(3-fluorophenyl)oxane

C13H16ClFO — CID 114872983

IUPAC4-chloro-2-ethyl-2-(3-fluorophenyl)oxane
SMILESCCC1(c2cccc(F)c2)CC(Cl)CCO1
InChIInChI=1S/C13H16ClFO/c1-2-13(9-11(14)6-7-16-13)10-4-3-5-12(15)8-10/h3-5,8,11H,2,6-7,9H2,1H3
InChIKeyCJBMFKJGBIWMCB-UHFFFAOYSA-N
MW242.72 g/mol
LogP3.85
Rot. Bonds2

About 4-chloro-2-ethyl-2-(3-fluorophenyl)oxane

4-chloro-2-ethyl-2-(3-fluorophenyl)oxane (PubChem CID 114872983) has the molecular formula C13H16ClFO and a molecular weight of 242.72 g/mol. Its IUPAC name is 4-chloro-2-ethyl-2-(3-fluorophenyl)oxane.

Molecular Properties

Compound Name4-chloro-2-ethyl-2-(3-fluorophenyl)oxane
PubChem CID114872983
Molecular FormulaC13H16ClFO
Molecular Weight242.72 g/mol
Exact Mass242.09
IUPAC Name4-chloro-2-ethyl-2-(3-fluorophenyl)oxane
SMILESCCC1(c2cccc(F)c2)CC(Cl)CCO1
InChIInChI=1S/C13H16ClFO/c1-2-13(9-11(14)6-7-16-13)10-4-3-5-12(15)8-10/h3-5,8,11H,2,6-7,9H2,1H3
InChIKeyCJBMFKJGBIWMCB-UHFFFAOYSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.72
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-chloro-2-ethyl-2-(3-fluorophenyl)oxane?
The IUPAC name of 4-chloro-2-ethyl-2-(3-fluorophenyl)oxane (CID 114872983) is 4-chloro-2-ethyl-2-(3-fluorophenyl)oxane.
What is the SMILES notation for 4-chloro-2-ethyl-2-(3-fluorophenyl)oxane?
The canonical SMILES for 4-chloro-2-ethyl-2-(3-fluorophenyl)oxane is CCC1(c2cccc(F)c2)CC(Cl)CCO1.
What is the InChIKey of 4-chloro-2-ethyl-2-(3-fluorophenyl)oxane?
The InChIKey is CJBMFKJGBIWMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO/c1-2-13(9-11(14)6-7-16-13)10-4-3-5-12(15)8-10/h3-5,8,11H,2,6-7,9H2,1H3.
What are the key properties of 4-chloro-2-ethyl-2-(3-fluorophenyl)oxane?
4-chloro-2-ethyl-2-(3-fluorophenyl)oxane has a molecular weight of 242.72 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethyl-2-(3-fluorophenyl)oxane is sourced from PubChem (CID 114872983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).