3-[1-chloro-2-(4-fluorophenyl)ethyl]-2,4,5-trimethyloxolane

C15H20ClFO — CID 65159851

IUPAC3-[1-chloro-2-(4-fluorophenyl)ethyl]-2,4,5-trimethyloxolane
SMILESCC1OC(C)C(C(Cl)Cc2ccc(F)cc2)C1C
InChIInChI=1S/C15H20ClFO/c1-9-10(2)18-11(3)15(9)14(16)8-12-4-6-13(17)7-5-12/h4-7,9-11,14-15H,8H2,1-3H3
InChIKeyKWHHMJUKKJIRSS-UHFFFAOYSA-N
MW270.77 g/mol
LogP4.04
Rot. Bonds3

About 3-[1-chloro-2-(4-fluorophenyl)ethyl]-2,4,5-trimethyloxolane

3-[1-chloro-2-(4-fluorophenyl)ethyl]-2,4,5-trimethyloxolane (PubChem CID 65159851) has the molecular formula C15H20ClFO and a molecular weight of 270.77 g/mol. Its IUPAC name is 3-[1-chloro-2-(4-fluorophenyl)ethyl]-2,4,5-trimethyloxolane.

Molecular Properties

Compound Name3-[1-chloro-2-(4-fluorophenyl)ethyl]-2,4,5-trimethyloxolane
PubChem CID65159851
Molecular FormulaC15H20ClFO
Molecular Weight270.77 g/mol
Exact Mass270.12
IUPAC Name3-[1-chloro-2-(4-fluorophenyl)ethyl]-2,4,5-trimethyloxolane
SMILESCC1OC(C)C(C(Cl)Cc2ccc(F)cc2)C1C
InChIInChI=1S/C15H20ClFO/c1-9-10(2)18-11(3)15(9)14(16)8-12-4-6-13(17)7-5-12/h4-7,9-11,14-15H,8H2,1-3H3
InChIKeyKWHHMJUKKJIRSS-UHFFFAOYSA-N
XLogP4.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.77
LogP ≤ 54.04
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 3-[1-chloro-2-(4-fluorophenyl)ethyl]-2,4,5-trimethyloxolane?
The IUPAC name of 3-[1-chloro-2-(4-fluorophenyl)ethyl]-2,4,5-trimethyloxolane (CID 65159851) is 3-[1-chloro-2-(4-fluorophenyl)ethyl]-2,4,5-trimethyloxolane.
What is the SMILES notation for 3-[1-chloro-2-(4-fluorophenyl)ethyl]-2,4,5-trimethyloxolane?
The canonical SMILES for 3-[1-chloro-2-(4-fluorophenyl)ethyl]-2,4,5-trimethyloxolane is CC1OC(C)C(C(Cl)Cc2ccc(F)cc2)C1C.
What is the InChIKey of 3-[1-chloro-2-(4-fluorophenyl)ethyl]-2,4,5-trimethyloxolane?
The InChIKey is KWHHMJUKKJIRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFO/c1-9-10(2)18-11(3)15(9)14(16)8-12-4-6-13(17)7-5-12/h4-7,9-11,14-15H,8H2,1-3H3.
What are the key properties of 3-[1-chloro-2-(4-fluorophenyl)ethyl]-2,4,5-trimethyloxolane?
3-[1-chloro-2-(4-fluorophenyl)ethyl]-2,4,5-trimethyloxolane has a molecular weight of 270.77 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-chloro-2-(4-fluorophenyl)ethyl]-2,4,5-trimethyloxolane is sourced from PubChem (CID 65159851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).