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

C12H13ClF2O2 — CID 22464438

IUPAC4-(chloromethyl)-4-(2,4-difluorophenyl)-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCC(CCl)(c2ccc(F)cc2F)O1
InChIInChI=1S/C12H13ClF2O2/c1-11(2)16-7-12(6-13,17-11)9-4-3-8(14)5-10(9)15/h3-5H,6-7H2,1-2H3
InChIKeyVSJJDTDSMPEGDU-UHFFFAOYSA-N
MW262.68 g/mol
LogP3.18
Rot. Bonds2

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

4-(chloromethyl)-4-(2,4-difluorophenyl)-2,2-dimethyl-1,3-dioxolane (PubChem CID 22464438) has the molecular formula C12H13ClF2O2 and a molecular weight of 262.68 g/mol. Its IUPAC name is 4-(chloromethyl)-4-(2,4-difluorophenyl)-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-(chloromethyl)-4-(2,4-difluorophenyl)-2,2-dimethyl-1,3-dioxolane
PubChem CID22464438
Molecular FormulaC12H13ClF2O2
Molecular Weight262.68 g/mol
Exact Mass262.06
IUPAC Name4-(chloromethyl)-4-(2,4-difluorophenyl)-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCC(CCl)(c2ccc(F)cc2F)O1
InChIInChI=1S/C12H13ClF2O2/c1-11(2)16-7-12(6-13,17-11)9-4-3-8(14)5-10(9)15/h3-5H,6-7H2,1-2H3
InChIKeyVSJJDTDSMPEGDU-UHFFFAOYSA-N
XLogP3.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.68
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-(chloromethyl)-4-(2,4-difluorophenyl)-2,2-dimethyl-1,3-dioxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-4-(2,4-difluorophenyl)-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-(chloromethyl)-4-(2,4-difluorophenyl)-2,2-dimethyl-1,3-dioxolane (CID 22464438) is 4-(chloromethyl)-4-(2,4-difluorophenyl)-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-(chloromethyl)-4-(2,4-difluorophenyl)-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-(chloromethyl)-4-(2,4-difluorophenyl)-2,2-dimethyl-1,3-dioxolane is CC1(C)OCC(CCl)(c2ccc(F)cc2F)O1.
What is the InChIKey of 4-(chloromethyl)-4-(2,4-difluorophenyl)-2,2-dimethyl-1,3-dioxolane?
The InChIKey is VSJJDTDSMPEGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2O2/c1-11(2)16-7-12(6-13,17-11)9-4-3-8(14)5-10(9)15/h3-5H,6-7H2,1-2H3.
What are the key properties of 4-(chloromethyl)-4-(2,4-difluorophenyl)-2,2-dimethyl-1,3-dioxolane?
4-(chloromethyl)-4-(2,4-difluorophenyl)-2,2-dimethyl-1,3-dioxolane has a molecular weight of 262.68 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-4-(2,4-difluorophenyl)-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 22464438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).