4-[1-chloro-2-(4-fluorophenyl)ethyl]oxane

C13H16ClFO — CID 63017396

IUPAC4-[1-chloro-2-(4-fluorophenyl)ethyl]oxane
SMILESFc1ccc(CC(Cl)C2CCOCC2)cc1
InChIInChI=1S/C13H16ClFO/c14-13(11-5-7-16-8-6-11)9-10-1-3-12(15)4-2-10/h1-4,11,13H,5-9H2
InChIKeyBPHQBSRZZQIEPE-UHFFFAOYSA-N
MW242.72 g/mol
LogP3.40
Rot. Bonds3

About 4-[1-chloro-2-(4-fluorophenyl)ethyl]oxane

4-[1-chloro-2-(4-fluorophenyl)ethyl]oxane (PubChem CID 63017396) has the molecular formula C13H16ClFO and a molecular weight of 242.72 g/mol. Its IUPAC name is 4-[1-chloro-2-(4-fluorophenyl)ethyl]oxane.

Molecular Properties

Compound Name4-[1-chloro-2-(4-fluorophenyl)ethyl]oxane
PubChem CID63017396
Molecular FormulaC13H16ClFO
Molecular Weight242.72 g/mol
Exact Mass242.09
IUPAC Name4-[1-chloro-2-(4-fluorophenyl)ethyl]oxane
SMILESFc1ccc(CC(Cl)C2CCOCC2)cc1
InChIInChI=1S/C13H16ClFO/c14-13(11-5-7-16-8-6-11)9-10-1-3-12(15)4-2-10/h1-4,11,13H,5-9H2
InChIKeyBPHQBSRZZQIEPE-UHFFFAOYSA-N
XLogP3.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.72
LogP ≤ 53.40
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-[1-chloro-2-(4-fluorophenyl)ethyl]oxane?
The IUPAC name of 4-[1-chloro-2-(4-fluorophenyl)ethyl]oxane (CID 63017396) is 4-[1-chloro-2-(4-fluorophenyl)ethyl]oxane.
What is the SMILES notation for 4-[1-chloro-2-(4-fluorophenyl)ethyl]oxane?
The canonical SMILES for 4-[1-chloro-2-(4-fluorophenyl)ethyl]oxane is Fc1ccc(CC(Cl)C2CCOCC2)cc1.
What is the InChIKey of 4-[1-chloro-2-(4-fluorophenyl)ethyl]oxane?
The InChIKey is BPHQBSRZZQIEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO/c14-13(11-5-7-16-8-6-11)9-10-1-3-12(15)4-2-10/h1-4,11,13H,5-9H2.
What are the key properties of 4-[1-chloro-2-(4-fluorophenyl)ethyl]oxane?
4-[1-chloro-2-(4-fluorophenyl)ethyl]oxane has a molecular weight of 242.72 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-chloro-2-(4-fluorophenyl)ethyl]oxane is sourced from PubChem (CID 63017396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).