4-(chloromethyl)-2-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-dioxolane

C12H14ClFO3 — CID 82775842

IUPAC4-(chloromethyl)-2-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-dioxolane
SMILESCOc1ccc(C2(C)OCC(CCl)O2)cc1F
InChIInChI=1S/C12H14ClFO3/c1-12(16-7-9(6-13)17-12)8-3-4-11(15-2)10(14)5-8/h3-5,9H,6-7H2,1-2H3
InChIKeyBBKUSATYAULJFH-UHFFFAOYSA-N
MW260.69 g/mol
LogP2.66
Rot. Bonds3

About 4-(chloromethyl)-2-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-dioxolane

4-(chloromethyl)-2-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-dioxolane (PubChem CID 82775842) has the molecular formula C12H14ClFO3 and a molecular weight of 260.69 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-dioxolane.

Molecular Properties

Compound Name4-(chloromethyl)-2-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-dioxolane
PubChem CID82775842
Molecular FormulaC12H14ClFO3
Molecular Weight260.69 g/mol
Exact Mass260.06
IUPAC Name4-(chloromethyl)-2-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-dioxolane
SMILESCOc1ccc(C2(C)OCC(CCl)O2)cc1F
InChIInChI=1S/C12H14ClFO3/c1-12(16-7-9(6-13)17-12)8-3-4-11(15-2)10(14)5-8/h3-5,9H,6-7H2,1-2H3
InChIKeyBBKUSATYAULJFH-UHFFFAOYSA-N
XLogP2.66
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.69
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(chloromethyl)-2-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-dioxolane?
The IUPAC name of 4-(chloromethyl)-2-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-dioxolane (CID 82775842) is 4-(chloromethyl)-2-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-dioxolane.
What is the SMILES notation for 4-(chloromethyl)-2-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-dioxolane?
The canonical SMILES for 4-(chloromethyl)-2-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-dioxolane is COc1ccc(C2(C)OCC(CCl)O2)cc1F.
What is the InChIKey of 4-(chloromethyl)-2-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-dioxolane?
The InChIKey is BBKUSATYAULJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO3/c1-12(16-7-9(6-13)17-12)8-3-4-11(15-2)10(14)5-8/h3-5,9H,6-7H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-dioxolane?
4-(chloromethyl)-2-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-dioxolane has a molecular weight of 260.69 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-dioxolane is sourced from PubChem (CID 82775842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).