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

C14H18ClFO — CID 65157898

IUPAC3-[chloro-(4-fluorophenyl)methyl]-2,4,5-trimethyloxolane
SMILESCC1OC(C)C(C(Cl)c2ccc(F)cc2)C1C
InChIInChI=1S/C14H18ClFO/c1-8-9(2)17-10(3)13(8)14(15)11-4-6-12(16)7-5-11/h4-10,13-14H,1-3H3
InChIKeyNMGNEMMPDLDAHD-UHFFFAOYSA-N
MW256.75 g/mol
LogP4.17
Rot. Bonds2

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

3-[chloro-(4-fluorophenyl)methyl]-2,4,5-trimethyloxolane (PubChem CID 65157898) has the molecular formula C14H18ClFO and a molecular weight of 256.75 g/mol. Its IUPAC name is 3-[chloro-(4-fluorophenyl)methyl]-2,4,5-trimethyloxolane.

Molecular Properties

Compound Name3-[chloro-(4-fluorophenyl)methyl]-2,4,5-trimethyloxolane
PubChem CID65157898
Molecular FormulaC14H18ClFO
Molecular Weight256.75 g/mol
Exact Mass256.10
IUPAC Name3-[chloro-(4-fluorophenyl)methyl]-2,4,5-trimethyloxolane
SMILESCC1OC(C)C(C(Cl)c2ccc(F)cc2)C1C
InChIInChI=1S/C14H18ClFO/c1-8-9(2)17-10(3)13(8)14(15)11-4-6-12(16)7-5-11/h4-10,13-14H,1-3H3
InChIKeyNMGNEMMPDLDAHD-UHFFFAOYSA-N
XLogP4.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 54.17
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-[chloro-(4-fluorophenyl)methyl]-2,4,5-trimethyloxolane?
The IUPAC name of 3-[chloro-(4-fluorophenyl)methyl]-2,4,5-trimethyloxolane (CID 65157898) is 3-[chloro-(4-fluorophenyl)methyl]-2,4,5-trimethyloxolane.
What is the SMILES notation for 3-[chloro-(4-fluorophenyl)methyl]-2,4,5-trimethyloxolane?
The canonical SMILES for 3-[chloro-(4-fluorophenyl)methyl]-2,4,5-trimethyloxolane is CC1OC(C)C(C(Cl)c2ccc(F)cc2)C1C.
What is the InChIKey of 3-[chloro-(4-fluorophenyl)methyl]-2,4,5-trimethyloxolane?
The InChIKey is NMGNEMMPDLDAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFO/c1-8-9(2)17-10(3)13(8)14(15)11-4-6-12(16)7-5-11/h4-10,13-14H,1-3H3.
What are the key properties of 3-[chloro-(4-fluorophenyl)methyl]-2,4,5-trimethyloxolane?
3-[chloro-(4-fluorophenyl)methyl]-2,4,5-trimethyloxolane has a molecular weight of 256.75 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(4-fluorophenyl)methyl]-2,4,5-trimethyloxolane is sourced from PubChem (CID 65157898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).