2-(3-bromopropyl)-2-(4-chlorophenyl)-4,5-dimethyl-1,3-dioxolane

C14H18BrClO2 — CID 20547868

IUPAC2-(3-bromopropyl)-2-(4-chlorophenyl)-4,5-dimethyl-1,3-dioxolane
SMILESCC1OC(CCCBr)(c2ccc(Cl)cc2)OC1C
InChIInChI=1S/C14H18BrClO2/c1-10-11(2)18-14(17-10,8-3-9-15)12-4-6-13(16)7-5-12/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeyXCOVSHKODYPVHU-UHFFFAOYSA-N
MW333.65 g/mol
LogP4.49
Rot. Bonds4

About 2-(3-bromopropyl)-2-(4-chlorophenyl)-4,5-dimethyl-1,3-dioxolane

2-(3-bromopropyl)-2-(4-chlorophenyl)-4,5-dimethyl-1,3-dioxolane (PubChem CID 20547868) has the molecular formula C14H18BrClO2 and a molecular weight of 333.65 g/mol. Its IUPAC name is 2-(3-bromopropyl)-2-(4-chlorophenyl)-4,5-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name2-(3-bromopropyl)-2-(4-chlorophenyl)-4,5-dimethyl-1,3-dioxolane
PubChem CID20547868
Molecular FormulaC14H18BrClO2
Molecular Weight333.65 g/mol
Exact Mass332.02
IUPAC Name2-(3-bromopropyl)-2-(4-chlorophenyl)-4,5-dimethyl-1,3-dioxolane
SMILESCC1OC(CCCBr)(c2ccc(Cl)cc2)OC1C
InChIInChI=1S/C14H18BrClO2/c1-10-11(2)18-14(17-10,8-3-9-15)12-4-6-13(16)7-5-12/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeyXCOVSHKODYPVHU-UHFFFAOYSA-N
XLogP4.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.65
LogP ≤ 54.49
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 2-(3-bromopropyl)-2-(4-chlorophenyl)-4,5-dimethyl-1,3-dioxolane?
The IUPAC name of 2-(3-bromopropyl)-2-(4-chlorophenyl)-4,5-dimethyl-1,3-dioxolane (CID 20547868) is 2-(3-bromopropyl)-2-(4-chlorophenyl)-4,5-dimethyl-1,3-dioxolane.
What is the SMILES notation for 2-(3-bromopropyl)-2-(4-chlorophenyl)-4,5-dimethyl-1,3-dioxolane?
The canonical SMILES for 2-(3-bromopropyl)-2-(4-chlorophenyl)-4,5-dimethyl-1,3-dioxolane is CC1OC(CCCBr)(c2ccc(Cl)cc2)OC1C.
What is the InChIKey of 2-(3-bromopropyl)-2-(4-chlorophenyl)-4,5-dimethyl-1,3-dioxolane?
The InChIKey is XCOVSHKODYPVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClO2/c1-10-11(2)18-14(17-10,8-3-9-15)12-4-6-13(16)7-5-12/h4-7,10-11H,3,8-9H2,1-2H3.
What are the key properties of 2-(3-bromopropyl)-2-(4-chlorophenyl)-4,5-dimethyl-1,3-dioxolane?
2-(3-bromopropyl)-2-(4-chlorophenyl)-4,5-dimethyl-1,3-dioxolane has a molecular weight of 333.65 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-2-(4-chlorophenyl)-4,5-dimethyl-1,3-dioxolane is sourced from PubChem (CID 20547868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).