(2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-4-methyl-1,3-dioxolane

C11H12BrClO2 — CID 173038153

IUPAC(2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-4-methyl-1,3-dioxolane
SMILESC[C@H]1CO[C@@](CBr)(c2ccc(Cl)cc2)O1
InChIInChI=1S/C11H12BrClO2/c1-8-6-14-11(7-12,15-8)9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3/t8-,11+/m0/s1
InChIKeyFNKRZIYNMUJMHA-GZMMTYOYSA-N
MW291.57 g/mol
LogP3.32
Rot. Bonds2

About (2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-4-methyl-1,3-dioxolane

(2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-4-methyl-1,3-dioxolane (PubChem CID 173038153) has the molecular formula C11H12BrClO2 and a molecular weight of 291.57 g/mol. Its IUPAC name is (2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-4-methyl-1,3-dioxolane.

Molecular Properties

Compound Name(2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-4-methyl-1,3-dioxolane
PubChem CID173038153
Molecular FormulaC11H12BrClO2
Molecular Weight291.57 g/mol
Exact Mass289.97
IUPAC Name(2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-4-methyl-1,3-dioxolane
SMILESC[C@H]1CO[C@@](CBr)(c2ccc(Cl)cc2)O1
InChIInChI=1S/C11H12BrClO2/c1-8-6-14-11(7-12,15-8)9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3/t8-,11+/m0/s1
InChIKeyFNKRZIYNMUJMHA-GZMMTYOYSA-N
XLogP3.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.57
LogP ≤ 53.32
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 (2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-4-methyl-1,3-dioxolane?
The IUPAC name of (2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-4-methyl-1,3-dioxolane (CID 173038153) is (2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-4-methyl-1,3-dioxolane.
What is the SMILES notation for (2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-4-methyl-1,3-dioxolane?
The canonical SMILES for (2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-4-methyl-1,3-dioxolane is C[C@H]1CO[C@@](CBr)(c2ccc(Cl)cc2)O1.
What is the InChIKey of (2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-4-methyl-1,3-dioxolane?
The InChIKey is FNKRZIYNMUJMHA-GZMMTYOYSA-N. The full InChI is InChI=1S/C11H12BrClO2/c1-8-6-14-11(7-12,15-8)9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3/t8-,11+/m0/s1.
What are the key properties of (2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-4-methyl-1,3-dioxolane?
(2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-4-methyl-1,3-dioxolane has a molecular weight of 291.57 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-4-methyl-1,3-dioxolane is sourced from PubChem (CID 173038153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).