3-[chloro-(4-fluoronaphthalen-1-yl)methyl]-2,4,5-trimethyloxolane

C18H20ClFO — CID 65158031

IUPAC3-[chloro-(4-fluoronaphthalen-1-yl)methyl]-2,4,5-trimethyloxolane
SMILESCC1OC(C)C(C(Cl)c2ccc(F)c3ccccc23)C1C
InChIInChI=1S/C18H20ClFO/c1-10-11(2)21-12(3)17(10)18(19)15-8-9-16(20)14-7-5-4-6-13(14)15/h4-12,17-18H,1-3H3
InChIKeyVCWICODEQNPQAW-UHFFFAOYSA-N
MW306.81 g/mol
LogP5.32
Rot. Bonds2

About 3-[chloro-(4-fluoronaphthalen-1-yl)methyl]-2,4,5-trimethyloxolane

3-[chloro-(4-fluoronaphthalen-1-yl)methyl]-2,4,5-trimethyloxolane (PubChem CID 65158031) has the molecular formula C18H20ClFO and a molecular weight of 306.81 g/mol. Its IUPAC name is 3-[chloro-(4-fluoronaphthalen-1-yl)methyl]-2,4,5-trimethyloxolane.

Molecular Properties

Compound Name3-[chloro-(4-fluoronaphthalen-1-yl)methyl]-2,4,5-trimethyloxolane
PubChem CID65158031
Molecular FormulaC18H20ClFO
Molecular Weight306.81 g/mol
Exact Mass306.12
IUPAC Name3-[chloro-(4-fluoronaphthalen-1-yl)methyl]-2,4,5-trimethyloxolane
SMILESCC1OC(C)C(C(Cl)c2ccc(F)c3ccccc23)C1C
InChIInChI=1S/C18H20ClFO/c1-10-11(2)21-12(3)17(10)18(19)15-8-9-16(20)14-7-5-4-6-13(14)15/h4-12,17-18H,1-3H3
InChIKeyVCWICODEQNPQAW-UHFFFAOYSA-N
XLogP5.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.81
LogP ≤ 55.32
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-fluoronaphthalen-1-yl)methyl]-2,4,5-trimethyloxolane?
The IUPAC name of 3-[chloro-(4-fluoronaphthalen-1-yl)methyl]-2,4,5-trimethyloxolane (CID 65158031) is 3-[chloro-(4-fluoronaphthalen-1-yl)methyl]-2,4,5-trimethyloxolane.
What is the SMILES notation for 3-[chloro-(4-fluoronaphthalen-1-yl)methyl]-2,4,5-trimethyloxolane?
The canonical SMILES for 3-[chloro-(4-fluoronaphthalen-1-yl)methyl]-2,4,5-trimethyloxolane is CC1OC(C)C(C(Cl)c2ccc(F)c3ccccc23)C1C.
What is the InChIKey of 3-[chloro-(4-fluoronaphthalen-1-yl)methyl]-2,4,5-trimethyloxolane?
The InChIKey is VCWICODEQNPQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFO/c1-10-11(2)21-12(3)17(10)18(19)15-8-9-16(20)14-7-5-4-6-13(14)15/h4-12,17-18H,1-3H3.
What are the key properties of 3-[chloro-(4-fluoronaphthalen-1-yl)methyl]-2,4,5-trimethyloxolane?
3-[chloro-(4-fluoronaphthalen-1-yl)methyl]-2,4,5-trimethyloxolane has a molecular weight of 306.81 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(4-fluoronaphthalen-1-yl)methyl]-2,4,5-trimethyloxolane is sourced from PubChem (CID 65158031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).