4-(chloromethyl)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-dioxolane

C12H14ClFO2 — CID 13069846

IUPAC4-(chloromethyl)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCC(CCl)(c2ccc(F)cc2)O1
InChIInChI=1S/C12H14ClFO2/c1-11(2)15-8-12(7-13,16-11)9-3-5-10(14)6-4-9/h3-6H,7-8H2,1-2H3
InChIKeySQALLFXXNCQEQX-UHFFFAOYSA-N
MW244.69 g/mol
LogP3.04
Rot. Bonds2

About 4-(chloromethyl)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-dioxolane

4-(chloromethyl)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-dioxolane (PubChem CID 13069846) has the molecular formula C12H14ClFO2 and a molecular weight of 244.69 g/mol. Its IUPAC name is 4-(chloromethyl)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-(chloromethyl)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-dioxolane
PubChem CID13069846
Molecular FormulaC12H14ClFO2
Molecular Weight244.69 g/mol
Exact Mass244.07
IUPAC Name4-(chloromethyl)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCC(CCl)(c2ccc(F)cc2)O1
InChIInChI=1S/C12H14ClFO2/c1-11(2)15-8-12(7-13,16-11)9-3-5-10(14)6-4-9/h3-6H,7-8H2,1-2H3
InChIKeySQALLFXXNCQEQX-UHFFFAOYSA-N
XLogP3.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.69
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-(chloromethyl)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-dioxolane (CID 13069846) is 4-(chloromethyl)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-(chloromethyl)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-(chloromethyl)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-dioxolane is CC1(C)OCC(CCl)(c2ccc(F)cc2)O1.
What is the InChIKey of 4-(chloromethyl)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-dioxolane?
The InChIKey is SQALLFXXNCQEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO2/c1-11(2)15-8-12(7-13,16-11)9-3-5-10(14)6-4-9/h3-6H,7-8H2,1-2H3.
What are the key properties of 4-(chloromethyl)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-dioxolane?
4-(chloromethyl)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-dioxolane has a molecular weight of 244.69 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 13069846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).